REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vkm_1_A DATA FIRST_RESID -7 DATA SEQUENCE KIHHHHHHVI IESRIEKGKP VVGXETTVFV HGLPRKEAIE LFRRAKEISR DATA SEQUENCE EKGFQLAVIG ILKGKIVAGX SEEELEAXXR EGADKVGTRE IPIVVAEGKN DATA SEQUENCE AATTVSATIF LSRRIGIEVV VTGGTGGVHP GRVDVSQDLT EXSSSRAVLV DATA SEQUENCE SSGIKSILDV EATFEXLETL EIPLVGFRTN EFPLFFSRKS GRRVPRIENV DATA SEQUENCE EEVLKIYESX KEXELEKTLX VLNPVPEEYE IPHDEIERLL EKIELEVEGK DATA SEQUENCE EVTPFLLKKL VEXTNGRTLK ANLALLEENV KLAGEIAVKL KR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -7 K HA 0.000 nan 4.320 nan 0.000 0.191 -7 K C 0.000 176.626 176.600 0.044 0.000 0.988 -7 K CA 0.000 56.305 56.287 0.030 0.000 0.838 -7 K CB 0.000 32.507 32.500 0.012 0.000 1.064 -6 I N 2.830 123.399 120.570 -0.001 0.000 2.396 -6 I HA 0.227 4.398 4.170 0.003 0.000 0.289 -6 I C -0.083 176.004 176.117 -0.049 0.000 1.056 -6 I CA -0.309 60.951 61.300 -0.068 0.000 1.365 -6 I CB 0.118 38.075 38.000 -0.071 0.000 1.407 -6 I HN 0.596 nan 8.210 nan 0.000 0.509 -5 H N 3.805 122.869 119.070 -0.010 0.000 2.676 -5 H HA 0.506 5.063 4.556 0.002 0.000 0.352 -5 H C -0.281 175.080 175.328 0.055 0.000 1.193 -5 H CA -1.055 54.962 56.048 -0.052 0.000 1.243 -5 H CB 0.531 30.237 29.762 -0.093 0.000 1.751 -5 H HN 0.601 nan 8.280 nan 0.000 0.567 -4 H N -1.368 117.848 119.070 0.244 0.000 2.603 -4 H HA 0.179 4.737 4.556 0.002 0.000 0.370 -4 H C -0.795 174.718 175.328 0.309 0.000 1.225 -4 H CA -0.762 55.420 56.048 0.223 0.000 1.410 -4 H CB 0.726 30.626 29.762 0.230 0.000 1.495 -4 H HN 0.734 nan 8.280 nan 0.000 0.602 -3 H N 0.258 119.506 119.070 0.296 0.000 2.467 -3 H HA 0.209 4.767 4.556 0.002 0.000 0.326 -3 H C -0.654 174.711 175.328 0.062 0.000 1.094 -3 H CA -0.477 55.646 56.048 0.125 0.000 1.253 -3 H CB 0.337 30.088 29.762 -0.018 0.000 1.439 -3 H HN 0.596 nan 8.280 nan 0.000 0.479 -2 H N 4.308 123.041 119.070 -0.560 0.000 2.683 -2 H HA 0.092 4.649 4.556 0.002 0.000 0.339 -2 H C 0.437 175.420 175.328 -0.575 0.000 1.081 -2 H CA -0.193 55.595 56.048 -0.434 0.000 1.432 -2 H CB 1.109 30.709 29.762 -0.269 0.000 1.462 -2 H HN 0.787 nan 8.280 nan 0.000 0.557 -1 H N 1.334 120.331 119.070 -0.122 0.000 2.408 -1 H HA 0.010 4.567 4.556 0.002 0.000 0.271 -1 H C 1.408 176.575 175.328 -0.268 0.000 0.957 -1 H CA 0.215 56.133 56.048 -0.217 0.000 1.170 -1 H CB 0.838 30.392 29.762 -0.348 0.000 1.458 -1 H HN 0.725 nan 8.280 nan 0.000 0.491 0 H N 0.406 119.516 119.070 0.066 0.000 2.465 0 H HA 0.143 4.700 4.556 0.003 0.000 0.289 0 H C 0.447 175.765 175.328 -0.016 0.000 1.022 0 H CA 0.477 56.534 56.048 0.014 0.000 1.340 0 H CB 1.002 30.755 29.762 -0.014 0.000 1.437 0 H HN -0.056 nan 8.280 nan 0.000 0.539 1 V N 4.231 124.173 119.914 0.046 0.000 2.270 1 V HA 0.104 4.226 4.120 0.003 0.000 0.263 1 V C -0.115 176.018 176.094 0.065 0.000 1.066 1 V CA -0.320 61.988 62.300 0.014 0.000 0.857 1 V CB 0.848 32.613 31.823 -0.095 0.000 1.099 1 V HN 0.116 nan 8.190 nan 0.000 0.476 2 I N 5.921 126.527 120.570 0.061 0.000 2.325 2 I HA 0.425 4.596 4.170 0.003 0.000 0.291 2 I C 0.061 176.214 176.117 0.060 0.000 1.019 2 I CA -0.576 60.757 61.300 0.054 0.000 1.302 2 I CB 1.267 39.285 38.000 0.031 0.000 1.401 2 I HN 0.383 nan 8.210 nan 0.000 0.485 3 I N 5.733 126.340 120.570 0.062 0.000 2.362 3 I HA 0.239 4.411 4.170 0.003 0.000 0.289 3 I C 0.450 176.585 176.117 0.030 0.000 0.994 3 I CA -0.428 60.904 61.300 0.053 0.000 1.158 3 I CB 1.435 39.471 38.000 0.061 0.000 1.315 3 I HN 0.554 nan 8.210 nan 0.000 0.451 4 E N 5.623 125.840 120.200 0.029 0.000 2.055 4 E HA 0.238 4.590 4.350 0.003 0.000 0.274 4 E C -0.793 175.820 176.600 0.022 0.000 0.949 4 E CA -0.304 56.109 56.400 0.020 0.000 0.775 4 E CB 1.112 30.823 29.700 0.018 0.000 1.097 4 E HN 0.520 nan 8.360 nan 0.000 0.404 5 S N 4.242 119.952 115.700 0.016 0.000 2.475 5 S HA 0.273 4.744 4.470 0.003 0.000 0.281 5 S C 0.406 175.015 174.600 0.015 0.000 1.198 5 S CA -0.615 57.596 58.200 0.017 0.000 1.063 5 S CB 0.514 63.720 63.200 0.011 0.000 0.972 5 S HN 0.604 nan 8.310 nan 0.000 0.486 6 R N 3.820 124.331 120.500 0.019 0.000 2.609 6 R HA 0.260 4.602 4.340 0.003 0.000 0.326 6 R C -0.422 175.887 176.300 0.015 0.000 1.090 6 R CA -0.330 55.780 56.100 0.016 0.000 1.072 6 R CB -0.053 30.258 30.300 0.018 0.000 1.330 6 R HN 0.492 nan 8.270 nan 0.000 0.572 7 I N 1.826 122.406 120.570 0.016 0.000 2.385 7 I HA 0.145 4.316 4.170 0.003 0.000 0.294 7 I C 0.552 176.676 176.117 0.012 0.000 0.988 7 I CA -0.936 60.375 61.300 0.017 0.000 1.265 7 I CB 1.046 39.060 38.000 0.023 0.000 1.388 7 I HN 0.041 nan 8.210 nan 0.000 0.480 8 E N 5.774 125.981 120.200 0.011 0.000 2.129 8 E HA 0.064 4.415 4.350 0.003 0.000 0.283 8 E C 0.903 177.511 176.600 0.013 0.000 1.080 8 E CA -0.376 56.030 56.400 0.010 0.000 0.867 8 E CB 1.048 30.752 29.700 0.007 0.000 1.056 8 E HN 0.488 nan 8.360 nan 0.000 0.404 9 K N 2.880 123.286 120.400 0.011 0.000 2.152 9 K HA -0.140 4.182 4.320 0.003 0.000 0.206 9 K C 1.394 178.003 176.600 0.015 0.000 1.048 9 K CA 1.580 57.874 56.287 0.012 0.000 0.933 9 K CB -0.127 32.377 32.500 0.006 0.000 0.721 9 K HN 0.509 nan 8.250 nan 0.000 0.447 10 G N 1.340 110.149 108.800 0.014 0.000 2.920 10 G HA2 -0.022 3.939 3.960 0.003 0.000 0.208 10 G HA3 -0.022 3.939 3.960 0.003 0.000 0.208 10 G C 0.032 174.943 174.900 0.020 0.000 1.159 10 G CA -0.210 44.899 45.100 0.015 0.000 0.784 10 G HN 0.181 nan 8.290 nan 0.000 0.535 11 K N 0.610 121.025 120.400 0.024 0.000 2.203 11 K HA 0.376 4.697 4.320 0.003 0.000 0.251 11 K C -2.840 173.788 176.600 0.048 0.000 0.944 11 K CA -2.065 54.242 56.287 0.033 0.000 0.829 11 K CB 2.105 34.621 32.500 0.026 0.000 1.125 11 K HN -0.174 nan 8.250 nan 0.000 0.430 12 P HA 0.033 nan 4.420 nan 0.000 0.268 12 P C -0.917 176.454 177.300 0.117 0.000 1.208 12 P CA -0.323 62.825 63.100 0.079 0.000 0.777 12 P CB 0.629 32.387 31.700 0.097 0.000 0.875 13 V N 3.157 123.124 119.914 0.089 0.000 2.932 13 V HA 0.457 4.578 4.120 0.003 0.000 0.307 13 V C -1.319 174.816 176.094 0.070 0.000 1.147 13 V CA -0.779 61.589 62.300 0.113 0.000 0.951 13 V CB 2.568 34.433 31.823 0.070 0.000 1.031 13 V HN 0.151 nan 8.190 nan 0.000 0.426 14 V N 5.996 125.985 119.914 0.126 0.000 2.487 14 V HA 0.772 4.894 4.120 0.003 0.000 0.298 14 V C 0.820 176.966 176.094 0.086 0.000 1.028 14 V CA 0.243 62.573 62.300 0.050 0.000 0.860 14 V CB 1.449 33.279 31.823 0.012 0.000 0.991 14 V HN 1.082 nan 8.190 nan 0.000 0.427 18 T N -2.125 112.565 114.554 0.226 0.000 3.015 18 T HA -0.011 4.340 4.350 0.003 0.000 0.250 18 T C 1.635 176.474 174.700 0.232 0.000 1.057 18 T CA 1.088 63.364 62.100 0.294 0.000 1.066 18 T CB -0.021 68.953 68.868 0.177 0.000 0.959 18 T HN 0.495 nan 8.240 nan 0.000 0.488 19 T N 1.690 116.350 114.554 0.176 0.000 2.788 19 T HA -0.083 4.268 4.350 0.003 0.000 0.268 19 T C 1.975 176.748 174.700 0.122 0.000 1.044 19 T CA 1.245 63.473 62.100 0.213 0.000 1.139 19 T CB -0.703 68.316 68.868 0.251 0.000 0.867 19 T HN 0.203 nan 8.240 nan 0.000 0.454 20 V N 0.372 120.295 119.914 0.014 0.000 2.324 20 V HA -0.133 3.988 4.120 0.003 0.000 0.250 20 V C 2.050 178.037 176.094 -0.178 0.000 1.060 20 V CA 2.088 64.311 62.300 -0.128 0.000 1.042 20 V CB -0.679 30.977 31.823 -0.278 0.000 0.650 20 V HN 0.624 nan 8.190 nan 0.000 0.450 21 F N -0.627 119.348 119.950 0.041 0.000 2.206 21 F HA -0.009 4.519 4.527 0.002 0.000 0.298 21 F C 2.196 177.966 175.800 -0.051 0.000 1.090 21 F CA 1.769 59.775 58.000 0.010 0.000 1.323 21 F CB -0.565 38.439 39.000 0.007 0.000 1.028 21 F HN 0.042 nan 8.300 nan 0.000 0.492 22 V N -1.547 118.396 119.914 0.048 0.000 2.575 22 V HA -0.125 3.997 4.120 0.003 0.000 0.242 22 V C 1.454 177.359 176.094 -0.315 0.000 1.045 22 V CA 1.573 63.755 62.300 -0.197 0.000 1.065 22 V CB -0.511 31.069 31.823 -0.405 0.000 0.717 22 V HN 0.326 nan 8.190 nan 0.000 0.467 23 H N -0.518 118.595 119.070 0.072 0.000 2.729 23 H HA 0.310 4.868 4.556 0.003 0.000 0.263 23 H C 2.106 177.467 175.328 0.055 0.000 0.961 23 H CA 0.718 56.801 56.048 0.059 0.000 1.217 23 H CB 0.362 30.157 29.762 0.055 0.000 1.447 23 H HN 0.416 nan 8.280 nan 0.000 0.496 24 G N 0.001 108.881 108.800 0.132 0.000 3.126 24 G HA2 0.305 4.266 3.960 0.003 0.000 0.224 24 G HA3 0.305 4.266 3.960 0.003 0.000 0.224 24 G C 0.019 174.962 174.900 0.072 0.000 1.142 24 G CA 0.043 45.203 45.100 0.100 0.000 0.759 24 G HN 0.065 nan 8.290 nan 0.000 0.550 25 L N -0.027 121.229 121.223 0.055 0.000 2.424 25 L HA 0.419 4.760 4.340 0.003 0.000 0.258 25 L C -2.513 174.388 176.870 0.051 0.000 0.995 25 L CA -2.190 52.677 54.840 0.046 0.000 0.821 25 L CB 2.774 44.849 42.059 0.027 0.000 1.383 25 L HN -0.192 nan 8.230 nan 0.000 0.410 26 P HA 0.176 nan 4.420 nan 0.000 0.272 26 P C 0.126 177.453 177.300 0.045 0.000 1.223 26 P CA -0.513 62.611 63.100 0.039 0.000 0.784 26 P CB 0.822 32.539 31.700 0.029 0.000 0.923 27 R N 2.351 122.872 120.500 0.035 0.000 2.096 27 R HA -0.225 4.117 4.340 0.003 0.000 0.240 27 R C 1.916 178.241 176.300 0.041 0.000 1.139 27 R CA 1.999 58.119 56.100 0.033 0.000 0.952 27 R CB -0.290 30.019 30.300 0.014 0.000 0.854 27 R HN 0.408 nan 8.270 nan 0.000 0.436 28 K N 0.207 120.627 120.400 0.034 0.000 2.032 28 K HA -0.197 4.124 4.320 0.003 0.000 0.209 28 K C 1.780 178.412 176.600 0.053 0.000 1.048 28 K CA 2.124 58.432 56.287 0.035 0.000 0.927 28 K CB 0.014 32.530 32.500 0.026 0.000 0.712 28 K HN 0.174 nan 8.250 nan 0.000 0.441 29 E N 0.216 120.449 120.200 0.055 0.000 2.150 29 E HA -0.091 4.260 4.350 0.003 0.000 0.193 29 E C 1.759 178.426 176.600 0.111 0.000 0.985 29 E CA 1.124 57.562 56.400 0.063 0.000 0.814 29 E CB -0.146 29.579 29.700 0.041 0.000 0.752 29 E HN 0.443 nan 8.360 nan 0.000 0.466 30 A N 0.931 123.834 122.820 0.138 0.000 1.877 30 A HA -0.171 4.150 4.320 0.003 0.000 0.216 30 A C 2.054 179.832 177.584 0.323 0.000 1.186 30 A CA 1.169 53.369 52.037 0.271 0.000 0.620 30 A CB -0.419 18.732 19.000 0.251 0.000 0.822 30 A HN 0.146 nan 8.150 nan 0.000 0.443 31 I N -0.415 120.254 120.570 0.165 0.000 2.353 31 I HA -0.116 4.055 4.170 0.003 0.000 0.248 31 I C 2.390 178.607 176.117 0.167 0.000 1.119 31 I CA 1.563 62.933 61.300 0.117 0.000 1.417 31 I CB -1.172 36.848 38.000 0.032 0.000 1.078 31 I HN 0.355 nan 8.210 nan 0.000 0.421 32 E N 1.404 121.683 120.200 0.131 0.000 2.106 32 E HA -0.212 4.140 4.350 0.003 0.000 0.192 32 E C 2.065 178.747 176.600 0.136 0.000 0.984 32 E CA 0.971 57.437 56.400 0.110 0.000 0.806 32 E CB -0.429 29.314 29.700 0.071 0.000 0.750 32 E HN 0.293 nan 8.360 nan 0.000 0.458 33 L N -0.152 121.183 121.223 0.186 0.000 2.017 33 L HA -0.088 4.254 4.340 0.003 0.000 0.208 33 L C 2.196 179.248 176.870 0.303 0.000 1.073 33 L CA 1.822 56.794 54.840 0.220 0.000 0.745 33 L CB -0.869 41.326 42.059 0.228 0.000 0.894 33 L HN 0.260 nan 8.230 nan 0.000 0.432 34 F N 0.460 120.554 119.950 0.240 0.000 2.095 34 F HA -0.251 4.277 4.527 0.002 0.000 0.298 34 F C 2.569 178.367 175.800 -0.004 0.000 1.104 34 F CA 1.890 59.910 58.000 0.034 0.000 1.232 34 F CB -0.266 38.572 39.000 -0.269 0.000 0.987 34 F HN 0.017 nan 8.300 nan 0.000 0.475 35 R N -0.366 120.212 120.500 0.129 0.000 2.081 35 R HA -0.196 4.146 4.340 0.003 0.000 0.235 35 R C 2.322 178.578 176.300 -0.075 0.000 1.131 35 R CA 1.574 57.675 56.100 0.001 0.000 0.960 35 R CB -0.465 29.884 30.300 0.081 0.000 0.856 35 R HN 0.180 nan 8.270 nan 0.000 0.436 36 R N 1.123 121.611 120.500 -0.020 0.000 2.092 36 R HA -0.046 4.295 4.340 0.003 0.000 0.231 36 R C 2.019 178.281 176.300 -0.062 0.000 1.119 36 R CA 1.691 57.775 56.100 -0.027 0.000 0.970 36 R CB -0.520 29.785 30.300 0.008 0.000 0.864 36 R HN 0.220 nan 8.270 nan 0.000 0.440 37 A N 0.899 123.674 122.820 -0.076 0.000 1.933 37 A HA -0.125 4.197 4.320 0.003 0.000 0.218 37 A C 1.863 179.320 177.584 -0.212 0.000 1.175 37 A CA 1.479 53.463 52.037 -0.088 0.000 0.628 37 A CB -0.397 18.585 19.000 -0.030 0.000 0.814 37 A HN 0.205 nan 8.150 nan 0.000 0.444 38 K N -0.326 119.867 120.400 -0.346 0.000 2.057 38 K HA -0.142 4.180 4.320 0.003 0.000 0.206 38 K C 1.952 178.391 176.600 -0.269 0.000 1.050 38 K CA 1.425 57.487 56.287 -0.375 0.000 0.935 38 K CB -0.355 31.879 32.500 -0.444 0.000 0.715 38 K HN 0.767 nan 8.250 nan 0.000 0.439 39 E N 0.877 120.965 120.200 -0.187 0.000 2.058 39 E HA -0.165 4.187 4.350 0.003 0.000 0.194 39 E C 2.070 178.592 176.600 -0.130 0.000 0.997 39 E CA 0.987 57.309 56.400 -0.129 0.000 0.801 39 E CB -0.046 29.607 29.700 -0.079 0.000 0.746 39 E HN 0.207 nan 8.360 nan 0.000 0.450 40 I N 1.049 121.550 120.570 -0.115 0.000 2.226 40 I HA -0.284 3.888 4.170 0.003 0.000 0.245 40 I C 2.729 178.729 176.117 -0.196 0.000 1.100 40 I CA 1.321 62.583 61.300 -0.062 0.000 1.374 40 I CB -0.351 37.672 38.000 0.038 0.000 1.057 40 I HN 0.213 nan 8.210 nan 0.000 0.413 41 S N 1.128 116.530 115.700 -0.496 0.000 2.368 41 S HA -0.194 4.278 4.470 0.003 0.000 0.225 41 S C 2.141 176.365 174.600 -0.627 0.000 1.030 41 S CA 0.912 58.402 58.200 -1.182 0.000 0.999 41 S CB -0.460 62.071 63.200 -1.115 0.000 0.844 41 S HN 0.388 nan 8.310 nan 0.000 0.459 42 R N 1.154 121.446 120.500 -0.347 0.000 2.073 42 R HA 0.048 4.389 4.340 0.003 0.000 0.229 42 R C 2.588 178.812 176.300 -0.127 0.000 1.120 42 R CA 1.535 57.514 56.100 -0.202 0.000 0.967 42 R CB -0.330 29.882 30.300 -0.147 0.000 0.862 42 R HN 0.629 nan 8.270 nan 0.000 0.436 43 E N 0.777 120.916 120.200 -0.102 0.000 2.051 43 E HA -0.172 4.179 4.350 0.003 0.000 0.192 43 E C 1.681 178.279 176.600 -0.004 0.000 0.991 43 E CA 1.219 57.595 56.400 -0.041 0.000 0.799 43 E CB 0.078 29.765 29.700 -0.022 0.000 0.748 43 E HN 0.251 nan 8.360 nan 0.000 0.449 44 K N -0.776 119.641 120.400 0.028 0.000 2.400 44 K HA 0.088 4.410 4.320 0.003 0.000 0.194 44 K C 0.677 177.370 176.600 0.155 0.000 1.033 44 K CA 0.493 56.862 56.287 0.136 0.000 1.021 44 K CB 0.837 33.525 32.500 0.314 0.000 0.808 44 K HN 0.230 nan 8.250 nan 0.000 0.505 45 G N 2.300 111.131 108.800 0.052 0.000 2.248 45 G HA2 -0.234 3.727 3.960 0.003 0.000 0.252 45 G HA3 -0.234 3.727 3.960 0.003 0.000 0.252 45 G C -0.252 174.731 174.900 0.138 0.000 1.085 45 G CA 0.149 45.278 45.100 0.048 0.000 0.845 45 G HN 0.334 nan 8.290 nan 0.000 0.494 46 F N -1.733 118.200 119.950 -0.029 0.000 2.620 46 F HA 0.869 5.398 4.527 0.003 0.000 0.320 46 F C -0.169 175.611 175.800 -0.034 0.000 1.069 46 F CA -1.861 56.121 58.000 -0.029 0.000 0.953 46 F CB 1.073 40.054 39.000 -0.033 0.000 1.322 46 F HN 0.115 nan 8.300 nan 0.000 0.479 47 Q N 1.998 121.846 119.800 0.079 0.000 2.257 47 Q HA 0.521 4.863 4.340 0.003 0.000 0.255 47 Q C -1.408 174.642 176.000 0.084 0.000 0.920 47 Q CA -0.991 54.797 55.803 -0.024 0.000 0.927 47 Q CB 2.424 31.174 28.738 0.020 0.000 1.229 47 Q HN 0.697 nan 8.270 nan 0.000 0.433 48 L N 2.297 123.491 121.223 -0.048 0.000 2.255 48 L HA 0.504 4.846 4.340 0.003 0.000 0.289 48 L C -0.897 176.000 176.870 0.044 0.000 1.046 48 L CA -0.091 54.778 54.840 0.049 0.000 0.816 48 L CB 0.780 42.798 42.059 -0.068 0.000 1.197 48 L HN 0.728 nan 8.230 nan 0.000 0.427 49 A N 5.891 128.766 122.820 0.092 0.000 2.540 49 A HA 0.563 4.884 4.320 0.003 0.000 0.340 49 A C -0.478 177.176 177.584 0.116 0.000 1.424 49 A CA -0.548 51.541 52.037 0.086 0.000 0.940 49 A CB 0.047 19.092 19.000 0.074 0.000 1.149 49 A HN 0.474 nan 8.150 nan 0.000 0.505 50 V N 4.118 124.118 119.914 0.144 0.000 2.521 50 V HA 0.128 4.250 4.120 0.003 0.000 0.286 50 V C 0.247 176.420 176.094 0.131 0.000 1.034 50 V CA 0.506 62.915 62.300 0.182 0.000 1.045 50 V CB 0.489 32.447 31.823 0.225 0.000 0.974 50 V HN 0.678 nan 8.190 nan 0.000 0.480 51 I N 4.521 125.172 120.570 0.134 0.000 2.354 51 I HA 0.769 4.941 4.170 0.003 0.000 0.292 51 I C 0.676 176.854 176.117 0.103 0.000 0.989 51 I CA 0.155 61.518 61.300 0.105 0.000 1.188 51 I CB 1.672 39.733 38.000 0.102 0.000 1.342 51 I HN 0.776 nan 8.210 nan 0.000 0.457 52 G N 6.139 114.985 108.800 0.077 0.000 2.663 52 G HA2 0.713 4.675 3.960 0.003 0.000 0.299 52 G HA3 0.713 4.675 3.960 0.003 0.000 0.299 52 G C -1.473 173.461 174.900 0.056 0.000 1.372 52 G CA -0.565 44.577 45.100 0.070 0.000 0.781 52 G HN 0.400 nan 8.290 nan 0.000 0.491 53 I N 0.683 121.284 120.570 0.051 0.000 2.418 53 I HA 0.391 4.562 4.170 0.003 0.000 0.287 53 I C -0.758 175.377 176.117 0.030 0.000 1.008 53 I CA -0.490 60.837 61.300 0.044 0.000 1.104 53 I CB 1.881 39.910 38.000 0.049 0.000 1.264 53 I HN 0.072 nan 8.210 nan 0.000 0.438 54 L N 7.431 128.668 121.223 0.023 0.000 2.294 54 L HA 0.416 4.757 4.340 0.003 0.000 0.283 54 L C 0.055 176.935 176.870 0.016 0.000 1.015 54 L CA -0.958 53.890 54.840 0.013 0.000 0.831 54 L CB 0.929 42.990 42.059 0.003 0.000 1.217 54 L HN 0.519 nan 8.230 nan 0.000 0.420 55 K N 3.132 123.542 120.400 0.016 0.000 3.177 55 K HA -0.247 4.075 4.320 0.003 0.000 0.266 55 K C 0.943 177.557 176.600 0.022 0.000 0.937 55 K CA 0.919 57.217 56.287 0.017 0.000 0.702 55 K CB -1.597 30.910 32.500 0.013 0.000 1.365 55 K HN 1.166 nan 8.250 nan 0.000 0.466 56 G N -0.827 107.989 108.800 0.026 0.000 2.199 56 G HA2 -0.372 3.590 3.960 0.003 0.000 0.254 56 G HA3 -0.372 3.590 3.960 0.003 0.000 0.254 56 G C 0.035 174.957 174.900 0.037 0.000 0.982 56 G CA 0.632 45.751 45.100 0.032 0.000 0.632 56 G HN 0.446 nan 8.290 nan 0.000 0.529 57 K N 0.795 121.215 120.400 0.034 0.000 2.213 57 K HA 0.653 4.974 4.320 0.003 0.000 0.270 57 K C 0.262 176.886 176.600 0.040 0.000 1.002 57 K CA -0.981 55.327 56.287 0.036 0.000 0.868 57 K CB 0.453 32.970 32.500 0.028 0.000 1.093 57 K HN 0.185 nan 8.250 nan 0.000 0.454 58 I N 4.764 125.363 120.570 0.049 0.000 2.436 58 I HA 0.068 4.240 4.170 0.003 0.000 0.289 58 I C -0.522 175.623 176.117 0.047 0.000 1.083 58 I CA -0.580 60.754 61.300 0.056 0.000 1.372 58 I CB 1.179 39.222 38.000 0.072 0.000 1.408 58 I HN 0.249 nan 8.210 nan 0.000 0.516 59 V N 6.569 126.510 119.914 0.044 0.000 2.409 59 V HA 0.544 4.666 4.120 0.003 0.000 0.291 59 V C 0.283 176.405 176.094 0.046 0.000 1.020 59 V CA -0.617 61.705 62.300 0.037 0.000 0.848 59 V CB 1.520 33.358 31.823 0.025 0.000 0.990 59 V HN 0.809 nan 8.190 nan 0.000 0.430 60 A N 4.228 127.074 122.820 0.044 0.000 2.322 60 A HA 0.885 5.207 4.320 0.003 0.000 0.327 60 A C 0.570 178.183 177.584 0.048 0.000 1.394 60 A CA 0.316 52.384 52.037 0.051 0.000 0.921 60 A CB 0.137 19.164 19.000 0.045 0.000 1.153 60 A HN 1.918 nan 8.150 nan 0.000 0.523 64 E N 0.784 120.791 120.200 -0.322 0.000 2.085 64 E HA -0.216 4.135 4.350 0.003 0.000 0.194 64 E C 1.411 177.807 176.600 -0.339 0.000 0.994 64 E CA 1.901 57.963 56.400 -0.564 0.000 0.801 64 E CB -0.251 29.349 29.700 -0.166 0.000 0.743 64 E HN 0.725 nan 8.360 nan 0.000 0.453 65 E N 0.163 120.254 120.200 -0.181 0.000 2.110 65 E HA -0.206 4.145 4.350 0.003 0.000 0.193 65 E C 2.096 178.612 176.600 -0.140 0.000 0.988 65 E CA 1.277 57.599 56.400 -0.130 0.000 0.804 65 E CB -0.025 29.630 29.700 -0.076 0.000 0.745 65 E HN 0.391 nan 8.360 nan 0.000 0.458 66 E N 0.419 120.528 120.200 -0.152 0.000 2.106 66 E HA -0.176 4.175 4.350 0.003 0.000 0.192 66 E C 2.057 178.555 176.600 -0.171 0.000 0.984 66 E CA 0.483 56.804 56.400 -0.131 0.000 0.806 66 E CB 0.008 29.645 29.700 -0.105 0.000 0.750 66 E HN 0.079 nan 8.360 nan 0.000 0.458 67 L N 1.497 122.551 121.223 -0.283 0.000 2.093 67 L HA -0.166 4.176 4.340 0.003 0.000 0.208 67 L C 2.026 178.763 176.870 -0.221 0.000 1.085 67 L CA 1.693 56.344 54.840 -0.315 0.000 0.755 67 L CB -0.150 41.550 42.059 -0.600 0.000 0.904 67 L HN 0.020 nan 8.230 nan 0.000 0.435 68 E N 0.265 120.339 120.200 -0.209 0.000 2.077 68 E HA -0.082 4.269 4.350 0.003 0.000 0.193 68 E C 1.239 177.782 176.600 -0.094 0.000 0.989 68 E CA 0.802 57.121 56.400 -0.134 0.000 0.800 68 E CB -0.401 29.229 29.700 -0.117 0.000 0.746 68 E HN 0.567 nan 8.360 nan 0.000 0.452 73 E N 0.610 120.801 120.200 -0.015 0.000 2.230 73 E HA 0.191 4.543 4.350 0.003 0.000 0.192 73 E C 0.292 176.895 176.600 0.005 0.000 0.987 73 E CA 0.745 57.142 56.400 -0.005 0.000 0.841 73 E CB 0.580 30.275 29.700 -0.007 0.000 0.783 73 E HN 0.497 nan 8.360 nan 0.000 0.481 74 G N 0.594 109.397 108.800 0.004 0.000 2.719 74 G HA2 0.126 4.087 3.960 0.003 0.000 0.686 74 G HA3 0.126 4.087 3.960 0.003 0.000 0.686 74 G C -0.899 174.023 174.900 0.037 0.000 1.201 74 G CA -0.593 44.523 45.100 0.026 0.000 0.768 74 G HN 0.418 nan 8.290 nan 0.000 0.629 75 A N 1.577 124.444 122.820 0.080 0.000 2.488 75 A HA 0.726 5.048 4.320 0.003 0.000 0.298 75 A C -0.454 177.257 177.584 0.212 0.000 1.044 75 A CA -0.395 51.707 52.037 0.109 0.000 0.693 75 A CB 1.506 20.549 19.000 0.071 0.000 1.272 75 A HN 0.850 nan 8.150 nan 0.000 0.402 76 D N 1.439 121.917 120.400 0.131 0.000 2.423 76 D HA 0.172 4.813 4.640 0.003 0.000 0.238 76 D C 0.212 176.579 176.300 0.111 0.000 1.142 76 D CA 0.669 54.720 54.000 0.085 0.000 0.884 76 D CB 0.791 41.615 40.800 0.039 0.000 1.199 76 D HN 0.490 nan 8.370 nan 0.000 0.438 77 K N 1.347 121.711 120.400 -0.060 0.000 2.297 77 K HA 0.344 4.665 4.320 0.003 0.000 0.286 77 K C -0.907 175.678 176.600 -0.025 0.000 1.053 77 K CA -0.608 55.629 56.287 -0.083 0.000 0.940 77 K CB 0.485 32.787 32.500 -0.331 0.000 1.019 77 K HN 0.275 nan 8.250 nan 0.000 0.475 78 V N 1.545 121.471 119.914 0.020 0.000 2.531 78 V HA 0.708 4.830 4.120 0.003 0.000 0.301 78 V C 0.208 176.303 176.094 0.003 0.000 1.034 78 V CA -0.679 61.624 62.300 0.005 0.000 0.865 78 V CB 1.268 33.098 31.823 0.012 0.000 0.995 78 V HN 0.825 nan 8.190 nan 0.000 0.424 79 G N 2.934 111.720 108.800 -0.022 0.000 2.531 79 G HA2 0.419 4.381 3.960 0.003 0.000 0.281 79 G HA3 0.419 4.381 3.960 0.003 0.000 0.281 79 G C 0.686 175.540 174.900 -0.078 0.000 1.382 79 G CA 0.272 45.352 45.100 -0.033 0.000 1.045 79 G HN 0.817 nan 8.290 nan 0.000 0.533 80 T N 0.070 114.548 114.554 -0.127 0.000 2.665 80 T HA -0.223 4.129 4.350 0.003 0.000 0.268 80 T C 2.448 176.970 174.700 -0.297 0.000 1.035 80 T CA 1.975 63.895 62.100 -0.301 0.000 1.151 80 T CB -0.232 68.401 68.868 -0.391 0.000 0.862 80 T HN 0.645 nan 8.240 nan 0.000 0.438 81 R N 1.304 121.687 120.500 -0.195 0.000 2.189 81 R HA 0.015 4.357 4.340 0.003 0.000 0.223 81 R C 1.663 177.893 176.300 -0.117 0.000 1.092 81 R CA 1.348 57.353 56.100 -0.158 0.000 0.989 81 R CB -0.223 30.013 30.300 -0.107 0.000 0.876 81 R HN 0.289 nan 8.270 nan 0.000 0.457 82 E N 0.890 121.033 120.200 -0.095 0.000 2.442 82 E HA 0.101 4.452 4.350 0.003 0.000 0.195 82 E C 1.607 178.175 176.600 -0.052 0.000 1.030 82 E CA 0.348 56.711 56.400 -0.062 0.000 0.869 82 E CB 0.019 29.693 29.700 -0.043 0.000 0.857 82 E HN 0.364 nan 8.360 nan 0.000 0.505 83 I N 1.594 122.121 120.570 -0.071 0.000 2.163 83 I HA -0.218 3.953 4.170 0.003 0.000 0.243 83 I C -0.741 175.363 176.117 -0.021 0.000 1.085 83 I CA 1.143 62.424 61.300 -0.032 0.000 1.347 83 I CB -1.247 36.739 38.000 -0.024 0.000 1.044 83 I HN 0.134 nan 8.210 nan 0.000 0.408 84 P HA -0.124 nan 4.420 nan 0.000 0.217 84 P C 1.833 179.114 177.300 -0.031 0.000 1.150 84 P CA 1.596 64.677 63.100 -0.032 0.000 0.832 84 P CB -0.158 31.514 31.700 -0.046 0.000 0.787 85 I N -0.369 120.181 120.570 -0.033 0.000 2.202 85 I HA -0.164 4.007 4.170 0.003 0.000 0.242 85 I C 2.475 178.583 176.117 -0.014 0.000 1.091 85 I CA 1.493 62.776 61.300 -0.027 0.000 1.368 85 I CB -1.346 36.636 38.000 -0.029 0.000 1.058 85 I HN -0.120 nan 8.210 nan 0.000 0.410 86 V N -1.107 118.803 119.914 -0.007 0.000 2.453 86 V HA -0.102 4.020 4.120 0.003 0.000 0.247 86 V C 2.398 178.500 176.094 0.013 0.000 1.048 86 V CA 1.127 63.431 62.300 0.006 0.000 1.049 86 V CB -0.888 30.944 31.823 0.014 0.000 0.672 86 V HN 0.218 nan 8.190 nan 0.000 0.457 87 V N 1.373 121.295 119.914 0.014 0.000 2.261 87 V HA -0.211 3.911 4.120 0.003 0.000 0.246 87 V C 3.169 179.276 176.094 0.022 0.000 1.047 87 V CA 2.489 64.803 62.300 0.024 0.000 1.015 87 V CB -1.380 30.459 31.823 0.028 0.000 0.642 87 V HN 0.657 nan 8.190 nan 0.000 0.446 88 A N -0.560 122.260 122.820 0.001 0.000 1.908 88 A HA -0.230 4.091 4.320 0.003 0.000 0.218 88 A C 2.078 179.665 177.584 0.006 0.000 1.181 88 A CA 1.841 53.873 52.037 -0.007 0.000 0.627 88 A CB -0.415 18.562 19.000 -0.040 0.000 0.818 88 A HN 0.653 nan 8.150 nan 0.000 0.445 89 E N -1.329 118.874 120.200 0.004 0.000 2.489 89 E HA 0.244 4.596 4.350 0.003 0.000 0.193 89 E C 0.864 177.473 176.600 0.014 0.000 1.057 89 E CA 0.222 56.626 56.400 0.007 0.000 0.866 89 E CB -0.117 29.584 29.700 0.002 0.000 0.916 89 E HN 0.733 nan 8.360 nan 0.000 0.500 90 G N 2.675 111.487 108.800 0.020 0.000 2.272 90 G HA2 -0.307 3.655 3.960 0.003 0.000 0.280 90 G HA3 -0.307 3.655 3.960 0.003 0.000 0.280 90 G C -0.164 174.747 174.900 0.019 0.000 1.067 90 G CA 0.461 45.574 45.100 0.022 0.000 0.902 90 G HN 0.131 nan 8.290 nan 0.000 0.500 91 K N -0.155 120.257 120.400 0.019 0.000 2.118 91 K HA 0.388 4.710 4.320 0.003 0.000 0.254 91 K C 0.270 176.885 176.600 0.025 0.000 0.961 91 K CA -1.072 55.227 56.287 0.020 0.000 0.876 91 K CB 0.690 33.202 32.500 0.020 0.000 1.077 91 K HN 0.144 nan 8.250 nan 0.000 0.440 92 N N 0.837 119.552 118.700 0.026 0.000 2.492 92 N HA 0.267 5.009 4.740 0.003 0.000 0.260 92 N C -0.942 174.596 175.510 0.046 0.000 1.215 92 N CA 0.072 53.140 53.050 0.030 0.000 0.923 92 N CB 1.177 39.678 38.487 0.023 0.000 1.092 92 N HN 0.632 nan 8.380 nan 0.000 0.448 93 A N 0.176 123.029 122.820 0.055 0.000 2.517 93 A HA 0.736 5.057 4.320 0.003 0.000 0.297 93 A C -1.136 176.505 177.584 0.095 0.000 1.050 93 A CA -0.781 51.303 52.037 0.079 0.000 0.694 93 A CB 1.140 20.176 19.000 0.060 0.000 1.277 93 A HN 0.641 nan 8.150 nan 0.000 0.400 94 A N 1.733 124.644 122.820 0.151 0.000 2.276 94 A HA 0.730 5.052 4.320 0.003 0.000 0.316 94 A C 0.511 178.189 177.584 0.158 0.000 1.229 94 A CA 0.174 52.307 52.037 0.159 0.000 0.851 94 A CB 0.017 19.125 19.000 0.180 0.000 1.165 94 A HN 1.687 nan 8.150 nan 0.000 0.513 95 T N 0.666 115.298 114.554 0.129 0.000 2.897 95 T HA 0.543 4.894 4.350 0.003 0.000 0.294 95 T C 0.661 175.423 174.700 0.104 0.000 1.004 95 T CA 0.139 62.302 62.100 0.106 0.000 1.106 95 T CB 0.815 69.745 68.868 0.104 0.000 0.949 95 T HN 0.935 nan 8.240 nan 0.000 0.520 96 T N -0.329 114.270 114.554 0.075 0.000 2.814 96 T HA 0.317 4.669 4.350 0.003 0.000 0.284 96 T C 1.612 176.345 174.700 0.055 0.000 0.998 96 T CA -0.634 61.501 62.100 0.058 0.000 0.935 96 T CB 0.333 69.222 68.868 0.034 0.000 1.167 96 T HN 0.314 nan 8.240 nan 0.000 0.545 97 V N 1.496 121.432 119.914 0.038 0.000 2.332 97 V HA -0.200 3.921 4.120 0.003 0.000 0.248 97 V C 3.203 179.330 176.094 0.054 0.000 1.055 97 V CA 2.496 64.819 62.300 0.039 0.000 1.038 97 V CB -1.486 30.348 31.823 0.018 0.000 0.651 97 V HN 1.091 nan 8.190 nan 0.000 0.450 98 S N 1.418 117.145 115.700 0.044 0.000 2.353 98 S HA -0.220 4.252 4.470 0.003 0.000 0.222 98 S C 2.127 176.781 174.600 0.089 0.000 1.035 98 S CA 1.559 59.791 58.200 0.054 0.000 1.025 98 S CB -0.760 62.450 63.200 0.017 0.000 0.902 98 S HN 0.603 nan 8.310 nan 0.000 0.440 99 A N 1.465 124.326 122.820 0.067 0.000 1.969 99 A HA 0.013 4.335 4.320 0.003 0.000 0.218 99 A C 2.399 180.085 177.584 0.168 0.000 1.169 99 A CA 1.940 54.038 52.037 0.101 0.000 0.635 99 A CB -1.482 17.553 19.000 0.058 0.000 0.810 99 A HN 0.598 nan 8.150 nan 0.000 0.445 100 T N 0.210 114.840 114.554 0.126 0.000 2.770 100 T HA -0.023 4.328 4.350 0.003 0.000 0.263 100 T C 1.807 176.577 174.700 0.117 0.000 1.039 100 T CA 1.349 63.520 62.100 0.117 0.000 1.142 100 T CB -0.347 68.578 68.868 0.095 0.000 0.868 100 T HN 0.418 nan 8.240 nan 0.000 0.435 101 I N 0.453 121.091 120.570 0.114 0.000 2.179 101 I HA -0.149 4.023 4.170 0.003 0.000 0.242 101 I C 2.143 178.336 176.117 0.127 0.000 1.088 101 I CA 1.392 62.753 61.300 0.101 0.000 1.357 101 I CB -0.409 37.646 38.000 0.091 0.000 1.051 101 I HN 0.149 nan 8.210 nan 0.000 0.409 102 F N 1.664 121.633 119.950 0.031 0.000 2.065 102 F HA -0.261 4.266 4.527 0.000 0.000 0.298 102 F C 2.228 178.051 175.800 0.037 0.000 1.112 102 F CA 1.847 59.867 58.000 0.032 0.000 1.212 102 F CB -0.256 38.761 39.000 0.029 0.000 0.975 102 F HN -0.115 nan 8.300 nan 0.000 0.476 103 L N -0.921 120.403 121.223 0.168 0.000 2.072 103 L HA -0.189 4.153 4.340 0.003 0.000 0.205 103 L C 2.538 179.406 176.870 -0.004 0.000 1.079 103 L CA 1.226 56.104 54.840 0.062 0.000 0.752 103 L CB -0.961 41.187 42.059 0.147 0.000 0.906 103 L HN 0.048 nan 8.230 nan 0.000 0.436 104 S N -0.132 115.583 115.700 0.026 0.000 2.374 104 S HA -0.257 4.215 4.470 0.003 0.000 0.227 104 S C 2.060 176.646 174.600 -0.023 0.000 1.037 104 S CA 1.593 59.801 58.200 0.012 0.000 1.024 104 S CB -0.308 62.908 63.200 0.027 0.000 0.861 104 S HN 0.280 nan 8.310 nan 0.000 0.456 105 R N 1.396 121.863 120.500 -0.054 0.000 2.152 105 R HA 0.077 4.418 4.340 0.003 0.000 0.232 105 R C 1.922 178.152 176.300 -0.116 0.000 1.117 105 R CA 1.320 57.373 56.100 -0.078 0.000 0.981 105 R CB -0.172 30.067 30.300 -0.103 0.000 0.870 105 R HN 0.265 nan 8.270 nan 0.000 0.451 106 R N -0.283 120.124 120.500 -0.156 0.000 2.280 106 R HA 0.185 4.527 4.340 0.003 0.000 0.195 106 R C 1.313 177.570 176.300 -0.071 0.000 0.935 106 R CA 1.010 57.029 56.100 -0.135 0.000 1.033 106 R CB 0.147 30.338 30.300 -0.182 0.000 0.964 106 R HN 0.426 nan 8.270 nan 0.000 0.489 107 I N -4.428 116.114 120.570 -0.047 0.000 4.009 107 I HA 0.467 4.639 4.170 0.003 0.000 0.331 107 I C 0.489 176.594 176.117 -0.020 0.000 1.462 107 I CA 0.054 61.338 61.300 -0.028 0.000 1.117 107 I CB 1.032 39.028 38.000 -0.006 0.000 1.091 107 I HN 0.128 nan 8.210 nan 0.000 0.410 108 G N 2.419 111.207 108.800 -0.020 0.000 2.136 108 G HA2 -0.225 3.736 3.960 0.003 0.000 0.242 108 G HA3 -0.225 3.736 3.960 0.003 0.000 0.242 108 G C -0.084 174.821 174.900 0.009 0.000 0.989 108 G CA 0.114 45.211 45.100 -0.006 0.000 0.682 108 G HN 0.483 nan 8.290 nan 0.000 0.522 109 I N 0.388 120.963 120.570 0.009 0.000 2.331 109 I HA 0.322 4.493 4.170 0.003 0.000 0.292 109 I C 1.154 177.277 176.117 0.009 0.000 0.998 109 I CA -0.430 60.877 61.300 0.013 0.000 1.267 109 I CB 1.308 39.319 38.000 0.018 0.000 1.386 109 I HN 0.172 nan 8.210 nan 0.000 0.476 110 E N 4.072 124.270 120.200 -0.003 0.000 2.447 110 E HA 0.146 4.498 4.350 0.003 0.000 0.204 110 E C -0.443 176.074 176.600 -0.137 0.000 0.977 110 E CA 0.252 56.638 56.400 -0.023 0.000 0.950 110 E CB 1.072 30.794 29.700 0.036 0.000 0.975 110 E HN 0.341 nan 8.360 nan 0.000 0.496 111 V N 2.038 121.881 119.914 -0.119 0.000 2.448 111 V HA 0.316 4.437 4.120 0.003 0.000 0.295 111 V C -0.271 175.773 176.094 -0.085 0.000 1.025 111 V CA -0.754 61.455 62.300 -0.151 0.000 0.859 111 V CB 1.887 33.603 31.823 -0.178 0.000 0.988 111 V HN -0.157 nan 8.190 nan 0.000 0.431 112 V N 4.898 124.766 119.914 -0.076 0.000 2.735 112 V HA 0.626 4.748 4.120 0.003 0.000 0.310 112 V C -0.493 175.576 176.094 -0.042 0.000 1.061 112 V CA -0.761 61.521 62.300 -0.031 0.000 0.913 112 V CB 2.309 34.129 31.823 -0.006 0.000 1.005 112 V HN 0.604 nan 8.190 nan 0.000 0.428 113 V N 3.219 123.124 119.914 -0.015 0.000 2.680 113 V HA 0.871 4.993 4.120 0.003 0.000 0.309 113 V C -0.257 175.836 176.094 -0.002 0.000 1.052 113 V CA 0.277 62.563 62.300 -0.023 0.000 0.908 113 V CB 2.292 34.099 31.823 -0.027 0.000 1.001 113 V HN 1.094 nan 8.190 nan 0.000 0.431 114 T N 2.871 117.418 114.554 -0.013 0.000 2.778 114 T HA 0.601 4.953 4.350 0.003 0.000 0.293 114 T C 0.748 175.448 174.700 -0.000 0.000 1.144 114 T CA 0.344 62.440 62.100 -0.008 0.000 1.010 114 T CB 1.507 70.372 68.868 -0.005 0.000 1.325 114 T HN 0.853 nan 8.240 nan 0.000 0.515 115 G N -0.040 108.780 108.800 0.033 0.000 2.508 115 G HA2 0.510 4.471 3.960 0.003 0.000 0.212 115 G HA3 0.510 4.471 3.960 0.003 0.000 0.212 115 G C 0.590 175.607 174.900 0.194 0.000 1.206 115 G CA 0.524 45.699 45.100 0.124 0.000 0.822 115 G HN 1.048 nan 8.290 nan 0.000 0.550 116 G N -0.517 108.344 108.800 0.101 0.000 2.682 116 G HA2 0.511 4.473 3.960 0.003 0.000 0.300 116 G HA3 0.511 4.473 3.960 0.003 0.000 0.300 116 G C -0.373 174.406 174.900 -0.202 0.000 1.391 116 G CA 0.260 45.279 45.100 -0.136 0.000 0.990 116 G HN 0.518 nan 8.290 nan 0.000 0.501 117 T N -0.558 113.912 114.554 -0.141 0.000 2.849 117 T HA 0.638 4.990 4.350 0.003 0.000 0.284 117 T C 1.144 175.751 174.700 -0.155 0.000 1.004 117 T CA 0.251 62.288 62.100 -0.106 0.000 1.021 117 T CB 1.352 70.198 68.868 -0.037 0.000 1.013 117 T HN 0.937 nan 8.240 nan 0.000 0.527 118 G N -0.699 108.035 108.800 -0.109 0.000 2.653 118 G HA2 0.569 4.530 3.960 0.003 0.000 0.265 118 G HA3 0.569 4.530 3.960 0.003 0.000 0.265 118 G C 0.263 175.099 174.900 -0.107 0.000 1.237 118 G CA -0.327 44.703 45.100 -0.117 0.000 0.946 118 G HN 1.258 nan 8.290 nan 0.000 0.522 119 G N -2.500 106.211 108.800 -0.148 0.000 2.529 119 G HA2 0.436 4.398 3.960 0.003 0.000 0.238 119 G HA3 0.436 4.398 3.960 0.003 0.000 0.238 119 G C -1.439 173.393 174.900 -0.112 0.000 1.207 119 G CA -0.098 44.939 45.100 -0.105 0.000 0.928 119 G HN 0.959 nan 8.290 nan 0.000 0.495 120 V N 2.408 122.274 119.914 -0.080 0.000 2.432 120 V HA 0.350 4.471 4.120 0.003 0.000 0.271 120 V C 0.108 176.159 176.094 -0.071 0.000 1.046 120 V CA -0.564 61.724 62.300 -0.020 0.000 0.945 120 V CB 0.575 32.404 31.823 0.010 0.000 0.992 120 V HN 0.535 nan 8.190 nan 0.000 0.471 121 H N 4.637 123.715 119.070 0.014 0.000 2.546 121 H HA 0.258 4.816 4.556 0.002 0.000 0.365 121 H C -2.252 173.092 175.328 0.027 0.000 1.220 121 H CA -1.818 54.243 56.048 0.021 0.000 1.386 121 H CB 1.109 30.879 29.762 0.014 0.000 1.510 121 H HN 0.390 nan 8.280 nan 0.000 0.591 122 P HA -0.067 nan 4.420 nan 0.000 0.264 122 P C 0.891 178.244 177.300 0.090 0.000 1.183 122 P CA 1.562 64.725 63.100 0.104 0.000 0.763 122 P CB 0.336 32.096 31.700 0.101 0.000 0.807 123 G N 3.110 111.948 108.800 0.063 0.000 2.254 123 G HA2 -0.328 3.633 3.960 0.003 0.000 0.225 123 G HA3 -0.328 3.633 3.960 0.003 0.000 0.225 123 G C 0.688 175.613 174.900 0.043 0.000 1.003 123 G CA 0.168 45.296 45.100 0.045 0.000 0.622 123 G HN 0.547 nan 8.290 nan 0.000 0.507 124 R N -1.578 118.956 120.500 0.057 0.000 3.989 124 R HA -0.289 4.052 4.340 0.003 0.000 0.377 124 R C 1.803 178.127 176.300 0.040 0.000 1.158 124 R CA 1.706 57.835 56.100 0.048 0.000 1.035 124 R CB -2.531 27.790 30.300 0.034 0.000 1.557 124 R HN 1.398 nan 8.270 nan 0.000 0.551 125 V N -3.385 116.551 119.914 0.036 0.000 2.795 125 V HA 0.133 4.254 4.120 0.003 0.000 0.243 125 V C 0.856 176.963 176.094 0.023 0.000 1.069 125 V CA 0.917 63.230 62.300 0.020 0.000 1.089 125 V CB 0.081 31.907 31.823 0.005 0.000 0.756 125 V HN 0.097 nan 8.190 nan 0.000 0.471 126 D N 1.507 121.928 120.400 0.035 0.000 2.339 126 D HA 0.426 5.068 4.640 0.003 0.000 0.241 126 D C -0.767 175.635 176.300 0.170 0.000 1.183 126 D CA 0.282 54.300 54.000 0.029 0.000 0.859 126 D CB 1.210 41.946 40.800 -0.107 0.000 1.067 126 D HN 0.211 nan 8.370 nan 0.000 0.484 127 V N 2.911 122.900 119.914 0.124 0.000 2.623 127 V HA 0.235 4.357 4.120 0.003 0.000 0.304 127 V C 0.345 176.495 176.094 0.094 0.000 1.054 127 V CA -1.097 61.276 62.300 0.121 0.000 0.882 127 V CB 1.722 33.579 31.823 0.056 0.000 1.002 127 V HN 0.545 nan 8.190 nan 0.000 0.424 128 S N 2.637 118.396 115.700 0.100 0.000 2.549 128 S HA 0.061 4.533 4.470 0.003 0.000 0.286 128 S C 1.220 175.836 174.600 0.026 0.000 1.314 128 S CA -0.014 58.225 58.200 0.065 0.000 1.062 128 S CB 0.803 64.028 63.200 0.042 0.000 0.865 128 S HN 0.801 nan 8.310 nan 0.000 0.498 129 Q N 2.349 122.157 119.800 0.014 0.000 2.308 129 Q HA -0.171 4.170 4.340 0.003 0.000 0.209 129 Q C 0.994 176.997 176.000 0.006 0.000 0.985 129 Q CA 1.622 57.425 55.803 -0.001 0.000 0.881 129 Q CB -0.108 28.619 28.738 -0.019 0.000 0.917 129 Q HN 0.698 nan 8.270 nan 0.000 0.443 130 D N 0.576 120.982 120.400 0.010 0.000 2.158 130 D HA -0.163 4.479 4.640 0.003 0.000 0.197 130 D C 1.786 178.094 176.300 0.013 0.000 0.995 130 D CA 1.007 55.015 54.000 0.012 0.000 0.846 130 D CB -0.152 40.649 40.800 0.002 0.000 0.941 130 D HN 0.272 nan 8.370 nan 0.000 0.456 131 L N 0.256 121.483 121.223 0.007 0.000 2.056 131 L HA -0.121 4.221 4.340 0.003 0.000 0.207 131 L C 2.444 179.318 176.870 0.007 0.000 1.078 131 L CA 1.176 56.018 54.840 0.003 0.000 0.749 131 L CB -0.835 41.221 42.059 -0.004 0.000 0.901 131 L HN 0.016 nan 8.230 nan 0.000 0.433 132 T N -1.121 113.438 114.554 0.009 0.000 2.746 132 T HA -0.159 4.193 4.350 0.003 0.000 0.267 132 T C 0.959 175.676 174.700 0.029 0.000 1.039 132 T CA 0.866 62.974 62.100 0.013 0.000 1.142 132 T CB -0.134 68.737 68.868 0.006 0.000 0.866 132 T HN 0.197 nan 8.240 nan 0.000 0.444 136 S N 0.399 116.125 115.700 0.044 0.000 2.593 136 S HA 0.461 4.933 4.470 0.003 0.000 0.235 136 S C 0.043 174.680 174.600 0.061 0.000 1.059 136 S CA -0.163 58.071 58.200 0.055 0.000 0.953 136 S CB 1.080 64.327 63.200 0.078 0.000 0.897 136 S HN 0.295 nan 8.310 nan 0.000 0.507 137 S N 1.342 117.082 115.700 0.065 0.000 2.538 137 S HA 0.508 4.980 4.470 0.003 0.000 0.288 137 S C -0.677 173.961 174.600 0.063 0.000 1.108 137 S CA -0.718 57.519 58.200 0.063 0.000 0.971 137 S CB 2.408 65.659 63.200 0.084 0.000 1.041 137 S HN 0.281 nan 8.310 nan 0.000 0.483 138 R N 1.565 122.104 120.500 0.065 0.000 2.349 138 R HA 0.773 5.115 4.340 0.003 0.000 0.299 138 R C -0.629 175.760 176.300 0.149 0.000 1.027 138 R CA -0.098 56.069 56.100 0.112 0.000 0.958 138 R CB 0.697 31.056 30.300 0.099 0.000 1.047 138 R HN 0.810 nan 8.270 nan 0.000 0.468 139 A N 2.743 125.669 122.820 0.177 0.000 2.567 139 A HA 0.362 4.683 4.320 0.003 0.000 0.291 139 A C -1.714 175.837 177.584 -0.055 0.000 1.048 139 A CA -0.720 51.355 52.037 0.064 0.000 0.661 139 A CB 1.376 20.387 19.000 0.018 0.000 1.288 139 A HN 0.418 nan 8.150 nan 0.000 0.424 140 V N 1.247 120.990 119.914 -0.285 0.000 2.350 140 V HA 0.526 4.648 4.120 0.003 0.000 0.276 140 V C -0.546 175.458 176.094 -0.150 0.000 1.028 140 V CA -0.275 61.862 62.300 -0.272 0.000 0.860 140 V CB 0.905 32.462 31.823 -0.444 0.000 0.990 140 V HN 0.782 nan 8.190 nan 0.000 0.453 141 L N 7.117 128.292 121.223 -0.080 0.000 2.287 141 L HA 0.618 4.960 4.340 0.003 0.000 0.287 141 L C -0.314 176.525 176.870 -0.053 0.000 1.022 141 L CA 0.084 54.892 54.840 -0.052 0.000 0.814 141 L CB 1.695 43.745 42.059 -0.016 0.000 1.217 141 L HN 0.427 nan 8.230 nan 0.000 0.420 142 V N 4.913 124.784 119.914 -0.072 0.000 2.432 142 V HA 0.781 4.903 4.120 0.003 0.000 0.275 142 V C 0.184 176.248 176.094 -0.050 0.000 1.043 142 V CA 0.157 62.411 62.300 -0.077 0.000 0.925 142 V CB 0.954 32.701 31.823 -0.126 0.000 0.985 142 V HN 0.981 nan 8.190 nan 0.000 0.466 143 S N 2.809 118.488 115.700 -0.036 0.000 2.656 143 S HA 0.440 4.912 4.470 0.003 0.000 0.273 143 S C -0.293 174.289 174.600 -0.031 0.000 1.168 143 S CA -0.630 57.556 58.200 -0.023 0.000 0.817 143 S CB 1.964 65.157 63.200 -0.012 0.000 1.146 143 S HN 0.423 nan 8.310 nan 0.000 0.475 144 S N 1.226 116.914 115.700 -0.020 0.000 2.519 144 S HA 0.637 5.109 4.470 0.003 0.000 0.245 144 S C 1.015 175.546 174.600 -0.116 0.000 1.152 144 S CA -0.017 58.154 58.200 -0.049 0.000 1.175 144 S CB -0.632 62.551 63.200 -0.029 0.000 0.829 144 S HN 1.677 nan 8.310 nan 0.000 0.472 145 G N 2.500 111.201 108.800 -0.164 0.000 2.498 145 G HA2 -0.247 3.715 3.960 0.003 0.000 0.251 145 G HA3 -0.247 3.715 3.960 0.003 0.000 0.251 145 G C -0.253 174.564 174.900 -0.137 0.000 1.170 145 G CA -0.142 44.771 45.100 -0.312 0.000 0.944 145 G HN 0.777 nan 8.290 nan 0.000 0.567 146 I N -1.650 118.832 120.570 -0.147 0.000 2.750 146 I HA 0.751 4.923 4.170 0.003 0.000 0.308 146 I C 0.329 176.274 176.117 -0.286 0.000 1.016 146 I CA -1.302 59.930 61.300 -0.114 0.000 1.098 146 I CB 1.688 39.722 38.000 0.058 0.000 1.279 146 I HN 0.506 nan 8.210 nan 0.000 0.454 147 K N 2.572 122.685 120.400 -0.479 0.000 2.448 147 K HA 0.112 4.433 4.320 0.003 0.000 0.278 147 K C 0.949 177.339 176.600 -0.349 0.000 1.009 147 K CA -0.066 55.738 56.287 -0.806 0.000 0.995 147 K CB 0.756 32.767 32.500 -0.814 0.000 0.917 147 K HN 0.674 nan 8.250 nan 0.000 0.481 148 S N 1.962 117.541 115.700 -0.201 0.000 2.500 148 S HA -0.122 4.350 4.470 0.003 0.000 0.239 148 S C 1.630 176.356 174.600 0.210 0.000 0.989 148 S CA 0.886 59.169 58.200 0.138 0.000 0.951 148 S CB -0.474 62.964 63.200 0.397 0.000 0.759 148 S HN 0.676 nan 8.310 nan 0.000 0.523 149 I N -1.704 118.912 120.570 0.077 0.000 3.684 149 I HA 0.286 4.457 4.170 0.003 0.000 0.304 149 I C 0.181 176.331 176.117 0.054 0.000 1.278 149 I CA 0.004 61.367 61.300 0.106 0.000 1.272 149 I CB -0.143 37.922 38.000 0.109 0.000 1.029 149 I HN 0.047 nan 8.210 nan 0.000 0.458 150 L N 0.918 122.132 121.223 -0.015 0.000 2.431 150 L HA 0.334 4.676 4.340 0.003 0.000 0.260 150 L C 0.170 177.052 176.870 0.021 0.000 1.098 150 L CA -0.638 54.152 54.840 -0.083 0.000 0.800 150 L CB 0.471 42.432 42.059 -0.163 0.000 1.210 150 L HN 0.038 nan 8.230 nan 0.000 0.465 151 D N 0.426 120.833 120.400 0.012 0.000 2.359 151 D HA 0.080 4.721 4.640 0.003 0.000 0.250 151 D C 0.725 177.053 176.300 0.048 0.000 1.264 151 D CA -0.044 53.985 54.000 0.048 0.000 0.911 151 D CB 1.371 42.199 40.800 0.046 0.000 1.056 151 D HN 0.207 nan 8.370 nan 0.000 0.499 152 V N 4.334 124.289 119.914 0.068 0.000 2.307 152 V HA -0.184 3.938 4.120 0.003 0.000 0.245 152 V C 2.387 178.525 176.094 0.074 0.000 1.045 152 V CA 1.720 64.062 62.300 0.070 0.000 1.024 152 V CB -0.526 31.317 31.823 0.034 0.000 0.651 152 V HN 0.648 nan 8.190 nan 0.000 0.449 153 E N 0.515 120.748 120.200 0.055 0.000 2.058 153 E HA -0.269 4.082 4.350 0.003 0.000 0.194 153 E C 2.229 178.873 176.600 0.072 0.000 0.997 153 E CA 1.656 58.091 56.400 0.058 0.000 0.801 153 E CB -0.240 29.486 29.700 0.042 0.000 0.746 153 E HN 0.536 nan 8.360 nan 0.000 0.450 154 A N 0.282 123.132 122.820 0.051 0.000 1.902 154 A HA -0.168 4.154 4.320 0.003 0.000 0.217 154 A C 2.404 180.004 177.584 0.027 0.000 1.181 154 A CA 2.097 54.155 52.037 0.035 0.000 0.623 154 A CB -0.958 18.059 19.000 0.029 0.000 0.818 154 A HN 0.364 nan 8.150 nan 0.000 0.443 155 T N -0.961 113.615 114.554 0.036 0.000 2.674 155 T HA -0.116 4.235 4.350 0.003 0.000 0.265 155 T C 1.634 176.337 174.700 0.007 0.000 1.039 155 T CA 1.528 63.642 62.100 0.023 0.000 1.150 155 T CB -0.422 68.471 68.868 0.042 0.000 0.864 155 T HN 0.440 nan 8.240 nan 0.000 0.427 156 F N 2.238 122.099 119.950 -0.149 0.000 2.126 156 F HA -0.065 4.465 4.527 0.004 0.000 0.299 156 F C 1.388 177.067 175.800 -0.201 0.000 1.096 156 F CA 1.029 58.851 58.000 -0.298 0.000 1.255 156 F CB -0.156 38.590 39.000 -0.423 0.000 0.997 156 F HN 0.029 nan 8.300 nan 0.000 0.479 160 E N 0.941 120.968 120.200 -0.289 0.000 2.028 160 E HA -0.173 4.178 4.350 0.003 0.000 0.191 160 E C 1.554 178.074 176.600 -0.134 0.000 0.988 160 E CA 2.196 58.460 56.400 -0.227 0.000 0.799 160 E CB 0.146 29.692 29.700 -0.256 0.000 0.755 160 E HN 0.375 nan 8.360 nan 0.000 0.447 161 T N 1.603 116.089 114.554 -0.113 0.000 2.699 161 T HA -0.174 4.178 4.350 0.003 0.000 0.268 161 T C 1.720 176.386 174.700 -0.057 0.000 1.036 161 T CA 1.338 63.396 62.100 -0.071 0.000 1.147 161 T CB -0.203 68.632 68.868 -0.056 0.000 0.862 161 T HN 0.196 nan 8.240 nan 0.000 0.446 162 L N 0.534 121.720 121.223 -0.061 0.000 2.610 162 L HA 0.089 4.430 4.340 0.003 0.000 0.232 162 L C 0.606 177.453 176.870 -0.039 0.000 1.149 162 L CA 0.520 55.335 54.840 -0.042 0.000 0.872 162 L CB -0.551 41.485 42.059 -0.037 0.000 0.992 162 L HN 0.395 nan 8.230 nan 0.000 0.447 163 E N -0.126 120.042 120.200 -0.052 0.000 2.553 163 E HA -0.214 4.138 4.350 0.003 0.000 0.264 163 E C -0.137 176.440 176.600 -0.038 0.000 1.068 163 E CA 0.159 56.532 56.400 -0.045 0.000 0.774 163 E CB -1.622 28.061 29.700 -0.028 0.000 1.349 163 E HN 0.436 nan 8.360 nan 0.000 0.404 164 I N 2.162 122.700 120.570 -0.053 0.000 2.291 164 I HA 0.200 4.372 4.170 0.003 0.000 0.292 164 I C -1.769 174.322 176.117 -0.044 0.000 1.064 164 I CA -1.993 59.285 61.300 -0.036 0.000 1.269 164 I CB 0.414 38.392 38.000 -0.036 0.000 1.418 164 I HN -0.158 nan 8.210 nan 0.000 0.485 165 P HA 0.235 nan 4.420 nan 0.000 0.271 165 P C -0.999 176.309 177.300 0.014 0.000 1.216 165 P CA -0.027 63.069 63.100 -0.006 0.000 0.771 165 P CB 0.782 32.493 31.700 0.019 0.000 0.864 166 L N 3.240 124.471 121.223 0.014 0.000 2.365 166 L HA 0.694 5.036 4.340 0.003 0.000 0.273 166 L C 0.100 177.022 176.870 0.087 0.000 1.000 166 L CA -1.231 53.649 54.840 0.067 0.000 0.819 166 L CB 2.171 44.278 42.059 0.080 0.000 1.284 166 L HN 0.185 nan 8.230 nan 0.000 0.418 167 V N -1.176 118.804 119.914 0.110 0.000 2.760 167 V HA 0.832 4.954 4.120 0.003 0.000 0.309 167 V C 0.099 176.274 176.094 0.134 0.000 1.077 167 V CA -0.582 61.783 62.300 0.109 0.000 0.910 167 V CB 1.512 33.389 31.823 0.091 0.000 1.008 167 V HN 0.777 nan 8.190 nan 0.000 0.424 168 G N 2.560 111.434 108.800 0.124 0.000 2.370 168 G HA2 0.479 4.441 3.960 0.003 0.000 0.272 168 G HA3 0.479 4.441 3.960 0.003 0.000 0.272 168 G C -0.867 174.107 174.900 0.124 0.000 1.208 168 G CA -0.393 44.782 45.100 0.125 0.000 0.856 168 G HN 0.858 nan 8.290 nan 0.000 0.500 169 F N 3.522 123.483 119.950 0.019 0.000 2.439 169 F HA 0.301 4.830 4.527 0.002 0.000 0.356 169 F C 1.482 177.286 175.800 0.008 0.000 1.161 169 F CA -0.553 57.451 58.000 0.007 0.000 1.151 169 F CB 0.143 39.140 39.000 -0.005 0.000 1.222 169 F HN 0.701 nan 8.300 nan 0.000 0.558 170 R N 2.041 122.333 120.500 -0.348 0.000 3.516 170 R HA -0.229 4.112 4.340 0.003 0.000 0.271 170 R C -0.277 175.984 176.300 -0.066 0.000 1.098 170 R CA 0.978 56.939 56.100 -0.231 0.000 0.732 170 R CB -2.182 27.956 30.300 -0.270 0.000 1.152 170 R HN 0.599 nan 8.270 nan 0.000 0.455 171 T N -1.907 112.636 114.554 -0.020 0.000 2.932 171 T HA 0.381 4.732 4.350 0.003 0.000 0.318 171 T C -0.261 174.459 174.700 0.032 0.000 1.265 171 T CA -0.781 61.327 62.100 0.014 0.000 1.036 171 T CB 1.536 70.425 68.868 0.034 0.000 1.209 171 T HN 0.232 nan 8.240 nan 0.000 0.484 172 N N 1.411 120.131 118.700 0.035 0.000 2.270 172 N HA 0.159 4.900 4.740 0.003 0.000 0.198 172 N C -0.481 175.074 175.510 0.074 0.000 1.117 172 N CA -0.103 52.979 53.050 0.054 0.000 0.845 172 N CB 0.465 38.974 38.487 0.037 0.000 0.980 172 N HN 0.458 nan 8.380 nan 0.000 0.486 173 E N 0.701 120.942 120.200 0.067 0.000 2.174 173 E HA 0.049 4.401 4.350 0.003 0.000 0.282 173 E C -0.813 175.856 176.600 0.116 0.000 0.992 173 E CA -0.634 55.808 56.400 0.070 0.000 0.803 173 E CB 1.080 30.798 29.700 0.030 0.000 1.090 173 E HN 0.110 nan 8.360 nan 0.000 0.396 174 F N 6.513 126.452 119.950 -0.019 0.000 2.557 174 F HA 0.099 4.628 4.527 0.003 0.000 0.384 174 F C -1.998 173.790 175.800 -0.020 0.000 1.057 174 F CA -1.892 56.112 58.000 0.006 0.000 1.169 174 F CB 0.393 39.351 39.000 -0.070 0.000 1.070 174 F HN 0.214 nan 8.300 nan 0.000 0.554 175 P HA 0.146 nan 4.420 nan 0.000 0.276 175 P C -0.953 175.977 177.300 -0.616 0.000 1.244 175 P CA -0.416 62.438 63.100 -0.409 0.000 0.801 175 P CB 1.849 33.408 31.700 -0.235 0.000 1.006 176 L N 3.824 124.861 121.223 -0.309 0.000 2.678 176 L HA 0.331 4.673 4.340 0.003 0.000 0.250 176 L C 0.371 177.221 176.870 -0.033 0.000 1.455 176 L CA -0.529 54.170 54.840 -0.235 0.000 0.823 176 L CB -1.037 40.876 42.059 -0.243 0.000 1.107 176 L HN 0.355 nan 8.230 nan 0.000 0.514 177 F N 0.972 120.760 119.950 -0.269 0.000 2.506 177 F HA -0.505 4.024 4.527 0.003 0.000 0.734 177 F C 0.887 176.572 175.800 -0.192 0.000 0.569 177 F CA 2.487 60.303 58.000 -0.306 0.000 0.857 177 F CB -1.394 37.322 39.000 -0.473 0.000 1.564 177 F HN 0.181 nan 8.300 nan 0.000 0.273 178 F N 1.186 121.102 119.950 -0.057 0.000 2.269 178 F HA 0.087 4.616 4.527 0.003 0.000 0.301 178 F C 1.598 177.385 175.800 -0.021 0.000 1.082 178 F CA 1.409 59.340 58.000 -0.116 0.000 1.360 178 F CB -0.927 38.069 39.000 -0.007 0.000 1.041 178 F HN 0.023 nan 8.300 nan 0.000 0.512 179 S N -0.440 115.363 115.700 0.171 0.000 2.509 179 S HA 0.393 4.865 4.470 0.003 0.000 0.297 179 S C 0.961 175.575 174.600 0.023 0.000 1.118 179 S CA -0.805 57.461 58.200 0.109 0.000 1.074 179 S CB 2.159 65.437 63.200 0.131 0.000 1.038 179 S HN 0.098 nan 8.310 nan 0.000 0.498 180 R N 1.004 121.516 120.500 0.021 0.000 2.119 180 R HA 0.092 4.433 4.340 0.003 0.000 0.222 180 R C 0.014 176.298 176.300 -0.027 0.000 1.088 180 R CA 0.887 56.984 56.100 -0.006 0.000 0.984 180 R CB 0.092 30.399 30.300 0.011 0.000 0.884 180 R HN 0.461 nan 8.270 nan 0.000 0.447 181 K N -0.315 120.078 120.400 -0.012 0.000 2.259 181 K HA 0.189 4.510 4.320 0.003 0.000 0.249 181 K C 0.301 176.879 176.600 -0.037 0.000 0.942 181 K CA -0.229 56.047 56.287 -0.018 0.000 0.816 181 K CB 2.094 34.596 32.500 0.003 0.000 1.155 181 K HN -0.068 nan 8.250 nan 0.000 0.428 182 S N 0.053 115.728 115.700 -0.042 0.000 2.526 182 S HA 0.172 4.643 4.470 0.003 0.000 0.220 182 S C 1.285 175.853 174.600 -0.054 0.000 1.017 182 S CA 0.295 58.461 58.200 -0.057 0.000 0.930 182 S CB 0.472 63.703 63.200 0.052 0.000 0.856 182 S HN 0.995 nan 8.310 nan 0.000 0.497 183 G N 1.542 110.317 108.800 -0.042 0.000 2.179 183 G HA2 -0.205 3.756 3.960 0.003 0.000 0.260 183 G HA3 -0.205 3.756 3.960 0.003 0.000 0.260 183 G C 0.052 174.885 174.900 -0.112 0.000 0.977 183 G CA 0.005 45.072 45.100 -0.055 0.000 0.641 183 G HN 0.501 nan 8.290 nan 0.000 0.533 184 R N -0.055 120.335 120.500 -0.183 0.000 2.732 184 R HA 0.674 5.016 4.340 0.003 0.000 0.278 184 R C 0.197 176.402 176.300 -0.159 0.000 0.976 184 R CA -0.782 55.102 56.100 -0.359 0.000 0.963 184 R CB 1.027 30.672 30.300 -1.090 0.000 1.150 184 R HN 0.240 nan 8.270 nan 0.000 0.478 185 R N 0.784 121.246 120.500 -0.063 0.000 2.604 185 R HA 0.568 4.909 4.340 0.003 0.000 0.287 185 R C -0.138 176.275 176.300 0.188 0.000 0.970 185 R CA -0.799 55.343 56.100 0.069 0.000 0.946 185 R CB 1.890 32.223 30.300 0.056 0.000 1.127 185 R HN 0.492 nan 8.270 nan 0.000 0.473 186 V N -1.050 118.976 119.914 0.186 0.000 3.102 186 V HA 0.641 4.762 4.120 0.003 0.000 0.312 186 V C -2.584 173.579 176.094 0.114 0.000 1.135 186 V CA -2.807 59.608 62.300 0.192 0.000 1.022 186 V CB 1.994 33.970 31.823 0.256 0.000 1.056 186 V HN 0.563 nan 8.190 nan 0.000 0.436 187 P HA 0.326 nan 4.420 nan 0.000 0.271 187 P C -0.955 176.377 177.300 0.055 0.000 1.218 187 P CA -0.148 62.987 63.100 0.057 0.000 0.780 187 P CB 0.635 32.361 31.700 0.044 0.000 0.901 188 R N 2.553 123.070 120.500 0.029 0.000 2.532 188 R HA 0.599 4.941 4.340 0.003 0.000 0.295 188 R C -0.325 175.963 176.300 -0.020 0.000 0.968 188 R CA -0.777 55.327 56.100 0.005 0.000 0.916 188 R CB 0.439 30.732 30.300 -0.010 0.000 1.124 188 R HN 0.448 nan 8.270 nan 0.000 0.463 189 I N -0.299 120.240 120.570 -0.052 0.000 3.002 189 I HA 0.477 4.649 4.170 0.003 0.000 0.310 189 I C 0.058 176.032 176.117 -0.239 0.000 1.087 189 I CA -0.467 60.780 61.300 -0.089 0.000 1.017 189 I CB 2.141 40.128 38.000 -0.023 0.000 1.226 189 I HN 0.544 nan 8.210 nan 0.000 0.443 190 E N 1.311 121.369 120.200 -0.237 0.000 2.413 190 E HA 0.173 4.525 4.350 0.003 0.000 0.203 190 E C -0.583 175.770 176.600 -0.413 0.000 0.957 190 E CA 0.467 56.681 56.400 -0.309 0.000 0.950 190 E CB -0.118 29.489 29.700 -0.154 0.000 0.957 190 E HN 0.883 nan 8.360 nan 0.000 0.497 191 N N -2.405 116.141 118.700 -0.257 0.000 3.116 191 N HA 0.038 4.780 4.740 0.003 0.000 0.244 191 N C 0.555 176.200 175.510 0.225 0.000 1.485 191 N CA -0.036 53.007 53.050 -0.012 0.000 0.884 191 N CB 1.032 39.529 38.487 0.018 0.000 1.415 191 N HN -0.218 nan 8.380 nan 0.000 0.524 192 V N -3.079 117.011 119.914 0.292 0.000 2.759 192 V HA -0.014 4.107 4.120 0.003 0.000 0.256 192 V C 1.424 177.583 176.094 0.108 0.000 1.080 192 V CA 1.594 64.014 62.300 0.201 0.000 1.101 192 V CB -1.017 30.862 31.823 0.093 0.000 0.698 192 V HN 0.661 nan 8.190 nan 0.000 0.477 193 E N 1.099 121.349 120.200 0.084 0.000 2.110 193 E HA -0.158 4.193 4.350 0.003 0.000 0.193 193 E C 2.231 178.867 176.600 0.058 0.000 0.988 193 E CA 1.792 58.227 56.400 0.058 0.000 0.804 193 E CB -0.317 29.408 29.700 0.042 0.000 0.745 193 E HN 0.771 nan 8.360 nan 0.000 0.458 194 E N 0.123 120.357 120.200 0.057 0.000 2.106 194 E HA -0.127 4.224 4.350 0.003 0.000 0.192 194 E C 2.104 178.747 176.600 0.072 0.000 0.984 194 E CA 0.931 57.360 56.400 0.049 0.000 0.806 194 E CB 0.040 29.753 29.700 0.022 0.000 0.750 194 E HN 0.075 nan 8.360 nan 0.000 0.458 195 V N 1.673 121.646 119.914 0.099 0.000 2.255 195 V HA -0.280 3.841 4.120 0.003 0.000 0.247 195 V C 2.310 178.469 176.094 0.108 0.000 1.051 195 V CA 1.637 63.998 62.300 0.103 0.000 1.018 195 V CB -0.456 31.425 31.823 0.097 0.000 0.641 195 V HN 0.277 nan 8.190 nan 0.000 0.445 196 L N -0.533 120.749 121.223 0.099 0.000 2.141 196 L HA -0.164 4.178 4.340 0.003 0.000 0.209 196 L C 2.534 179.482 176.870 0.131 0.000 1.094 196 L CA 1.526 56.447 54.840 0.135 0.000 0.763 196 L CB -0.549 41.568 42.059 0.098 0.000 0.908 196 L HN 0.307 nan 8.230 nan 0.000 0.437 197 K N 0.927 121.379 120.400 0.086 0.000 2.057 197 K HA -0.155 4.166 4.320 0.003 0.000 0.207 197 K C 2.061 178.697 176.600 0.061 0.000 1.049 197 K CA 1.303 57.626 56.287 0.059 0.000 0.931 197 K CB -0.042 32.482 32.500 0.041 0.000 0.714 197 K HN 0.179 nan 8.250 nan 0.000 0.440 198 I N 0.004 120.623 120.570 0.081 0.000 2.179 198 I HA -0.295 3.877 4.170 0.003 0.000 0.242 198 I C 2.234 178.414 176.117 0.104 0.000 1.088 198 I CA 1.211 62.559 61.300 0.080 0.000 1.357 198 I CB -0.383 37.668 38.000 0.086 0.000 1.051 198 I HN 0.231 nan 8.210 nan 0.000 0.409 199 Y N 2.073 122.379 120.300 0.010 0.000 2.145 199 Y HA -0.254 4.298 4.550 0.003 0.000 0.286 199 Y C 2.551 178.453 175.900 0.002 0.000 1.145 199 Y CA 1.598 59.701 58.100 0.006 0.000 1.148 199 Y CB -0.235 38.228 38.460 0.005 0.000 0.981 199 Y HN 0.123 nan 8.280 nan 0.000 0.507 200 E N 0.307 120.465 120.200 -0.071 0.000 2.110 200 E HA -0.096 4.255 4.350 0.003 0.000 0.193 200 E C 1.335 177.862 176.600 -0.121 0.000 0.988 200 E CA 0.933 57.248 56.400 -0.142 0.000 0.804 200 E CB -0.570 29.109 29.700 -0.035 0.000 0.745 200 E HN 0.319 nan 8.360 nan 0.000 0.458 207 L N 1.766 122.968 121.223 -0.034 0.000 2.270 207 L HA 0.457 4.798 4.340 0.003 0.000 0.286 207 L C -0.239 176.623 176.870 -0.013 0.000 1.059 207 L CA -0.367 54.461 54.840 -0.020 0.000 0.839 207 L CB 0.797 42.847 42.059 -0.016 0.000 1.221 207 L HN 0.093 nan 8.230 nan 0.000 0.431 208 E N 4.851 125.049 120.200 -0.003 0.000 1.932 208 E HA 0.320 4.671 4.350 0.003 0.000 0.259 208 E C -1.157 175.458 176.600 0.024 0.000 1.099 208 E CA -0.091 56.314 56.400 0.010 0.000 0.970 208 E CB -0.020 29.685 29.700 0.008 0.000 1.143 208 E HN 0.295 nan 8.360 nan 0.000 0.441 209 K N 1.729 122.151 120.400 0.036 0.000 2.532 209 K HA 0.356 4.677 4.320 0.003 0.000 0.265 209 K C -0.764 175.876 176.600 0.066 0.000 0.948 209 K CA -0.862 55.450 56.287 0.041 0.000 0.842 209 K CB 1.685 34.201 32.500 0.026 0.000 1.392 209 K HN 0.141 nan 8.250 nan 0.000 0.436 210 T N 2.016 116.605 114.554 0.058 0.000 2.851 210 T HA 0.208 4.559 4.350 0.003 0.000 0.298 210 T C 0.404 175.140 174.700 0.060 0.000 0.977 210 T CA -0.303 61.835 62.100 0.063 0.000 1.126 210 T CB 0.306 69.201 68.868 0.045 0.000 0.916 210 T HN 0.330 nan 8.240 nan 0.000 0.529 214 L N 4.017 125.296 121.223 0.094 0.000 2.275 214 L HA 0.642 4.984 4.340 0.003 0.000 0.288 214 L C -0.037 176.875 176.870 0.070 0.000 1.046 214 L CA -0.122 54.756 54.840 0.064 0.000 0.805 214 L CB 1.365 43.477 42.059 0.087 0.000 1.193 214 L HN 0.649 nan 8.230 nan 0.000 0.426 215 N N 4.675 123.383 118.700 0.014 0.000 2.540 215 N HA 0.399 5.140 4.740 0.003 0.000 0.275 215 N C -2.724 172.780 175.510 -0.010 0.000 1.053 215 N CA -1.690 51.371 53.050 0.020 0.000 0.876 215 N CB 2.098 40.560 38.487 -0.042 0.000 1.284 215 N HN 0.164 nan 8.380 nan 0.000 0.518 216 P HA -0.006 nan 4.420 nan 0.000 0.271 216 P C 0.050 177.345 177.300 -0.009 0.000 1.218 216 P CA -0.302 62.788 63.100 -0.016 0.000 0.780 216 P CB 0.980 32.681 31.700 0.002 0.000 0.901 217 V N 4.330 124.231 119.914 -0.021 0.000 2.788 217 V HA 0.027 4.148 4.120 0.003 0.000 0.307 217 V C -1.974 174.149 176.094 0.049 0.000 1.069 217 V CA -1.183 61.113 62.300 -0.007 0.000 1.173 217 V CB -0.447 31.367 31.823 -0.016 0.000 0.925 217 V HN 0.549 nan 8.190 nan 0.000 0.492 218 P HA 0.042 nan 4.420 nan 0.000 0.265 218 P C 0.592 177.966 177.300 0.124 0.000 1.187 218 P CA 0.301 63.482 63.100 0.134 0.000 0.766 218 P CB 0.414 32.253 31.700 0.231 0.000 0.820 219 E N 2.747 122.982 120.200 0.058 0.000 2.160 219 E HA -0.239 4.112 4.350 0.003 0.000 0.195 219 E C 1.424 178.013 176.600 -0.018 0.000 0.991 219 E CA 0.919 57.333 56.400 0.024 0.000 0.810 219 E CB 0.121 29.825 29.700 0.007 0.000 0.742 219 E HN 0.520 nan 8.360 nan 0.000 0.466 220 E N -0.336 119.812 120.200 -0.088 0.000 2.478 220 E HA -0.185 4.167 4.350 0.003 0.000 0.198 220 E C 0.597 176.962 176.600 -0.393 0.000 1.046 220 E CA 0.871 57.119 56.400 -0.253 0.000 0.870 220 E CB -0.165 29.324 29.700 -0.352 0.000 0.818 220 E HN 0.494 nan 8.360 nan 0.000 0.527 221 Y N 1.420 121.712 120.300 -0.014 0.000 2.445 221 Y HA 0.173 4.725 4.550 0.003 0.000 0.247 221 Y C 0.756 176.647 175.900 -0.015 0.000 1.129 221 Y CA -0.407 57.681 58.100 -0.019 0.000 1.251 221 Y CB 0.329 38.775 38.460 -0.023 0.000 1.176 221 Y HN 0.096 nan 8.280 nan 0.000 0.522 222 E N 1.414 121.684 120.200 0.116 0.000 2.404 222 E HA 0.311 4.663 4.350 0.003 0.000 0.261 222 E C -0.745 175.893 176.600 0.065 0.000 1.074 222 E CA -0.162 56.294 56.400 0.094 0.000 0.917 222 E CB 0.869 30.612 29.700 0.071 0.000 0.965 222 E HN 0.239 nan 8.360 nan 0.000 0.433 223 I N 2.890 123.509 120.570 0.082 0.000 2.436 223 I HA 0.300 4.472 4.170 0.003 0.000 0.289 223 I C -2.259 173.912 176.117 0.089 0.000 1.010 223 I CA -3.030 58.300 61.300 0.050 0.000 1.098 223 I CB 1.985 39.981 38.000 -0.007 0.000 1.266 223 I HN 0.466 nan 8.210 nan 0.000 0.434 224 P HA 0.003 nan 4.420 nan 0.000 0.268 224 P C 0.259 177.634 177.300 0.126 0.000 1.204 224 P CA 0.117 63.269 63.100 0.086 0.000 0.768 224 P CB 0.521 32.251 31.700 0.049 0.000 0.842 225 H N 3.291 122.398 119.070 0.063 0.000 2.387 225 H HA -0.182 4.376 4.556 0.003 0.000 0.299 225 H C 1.356 176.723 175.328 0.064 0.000 1.099 225 H CA 2.344 58.440 56.048 0.080 0.000 1.315 225 H CB -0.161 29.646 29.762 0.075 0.000 1.380 225 H HN 0.451 nan 8.280 nan 0.000 0.513 226 D N 0.272 120.665 120.400 -0.012 0.000 2.178 226 D HA -0.178 4.464 4.640 0.003 0.000 0.201 226 D C 1.624 177.875 176.300 -0.083 0.000 0.980 226 D CA 1.187 55.147 54.000 -0.068 0.000 0.842 226 D CB -0.355 40.443 40.800 -0.004 0.000 0.948 226 D HN 0.592 nan 8.370 nan 0.000 0.472 227 E N 0.377 120.548 120.200 -0.048 0.000 2.051 227 E HA -0.117 4.234 4.350 0.003 0.000 0.192 227 E C 2.416 178.976 176.600 -0.066 0.000 0.991 227 E CA 0.506 56.878 56.400 -0.046 0.000 0.799 227 E CB 0.071 29.753 29.700 -0.030 0.000 0.748 227 E HN 0.289 nan 8.360 nan 0.000 0.449 228 I N 1.456 121.981 120.570 -0.074 0.000 2.226 228 I HA -0.223 3.948 4.170 0.003 0.000 0.245 228 I C 2.167 178.224 176.117 -0.101 0.000 1.100 228 I CA 1.408 62.677 61.300 -0.052 0.000 1.374 228 I CB -0.970 37.074 38.000 0.073 0.000 1.057 228 I HN 0.164 nan 8.210 nan 0.000 0.413 229 E N 0.432 120.489 120.200 -0.237 0.000 2.085 229 E HA -0.251 4.100 4.350 0.003 0.000 0.194 229 E C 2.326 178.880 176.600 -0.077 0.000 0.994 229 E CA 1.217 57.505 56.400 -0.187 0.000 0.801 229 E CB -0.053 29.497 29.700 -0.249 0.000 0.743 229 E HN 0.236 nan 8.360 nan 0.000 0.453 230 R N 0.493 120.953 120.500 -0.066 0.000 2.092 230 R HA -0.060 4.282 4.340 0.003 0.000 0.231 230 R C 2.226 178.513 176.300 -0.022 0.000 1.119 230 R CA 0.828 56.908 56.100 -0.035 0.000 0.970 230 R CB -0.287 29.994 30.300 -0.031 0.000 0.864 230 R HN 0.159 nan 8.270 nan 0.000 0.440 231 L N -0.308 120.899 121.223 -0.027 0.000 2.017 231 L HA -0.177 4.165 4.340 0.003 0.000 0.208 231 L C 2.153 179.025 176.870 0.003 0.000 1.073 231 L CA 1.246 56.076 54.840 -0.016 0.000 0.745 231 L CB -0.506 41.537 42.059 -0.028 0.000 0.894 231 L HN 0.193 nan 8.230 nan 0.000 0.432 232 L N -0.311 120.919 121.223 0.013 0.000 2.127 232 L HA -0.241 4.101 4.340 0.003 0.000 0.211 232 L C 2.398 179.293 176.870 0.043 0.000 1.089 232 L CA 1.272 56.137 54.840 0.042 0.000 0.757 232 L CB -0.433 41.660 42.059 0.056 0.000 0.899 232 L HN 0.305 nan 8.230 nan 0.000 0.434 233 E N -0.140 120.074 120.200 0.024 0.000 2.268 233 E HA -0.178 4.173 4.350 0.003 0.000 0.195 233 E C 1.696 178.313 176.600 0.028 0.000 0.995 233 E CA 0.728 57.144 56.400 0.026 0.000 0.836 233 E CB 0.139 29.848 29.700 0.014 0.000 0.763 233 E HN 0.431 nan 8.360 nan 0.000 0.491 234 K N 0.134 120.549 120.400 0.025 0.000 2.444 234 K HA 0.152 4.474 4.320 0.003 0.000 0.193 234 K C 0.155 176.779 176.600 0.040 0.000 1.024 234 K CA 0.135 56.437 56.287 0.025 0.000 1.077 234 K CB 0.551 33.059 32.500 0.013 0.000 0.833 234 K HN 0.080 nan 8.250 nan 0.000 0.517 235 I N 1.829 122.434 120.570 0.059 0.000 2.331 235 I HA 0.075 4.247 4.170 0.003 0.000 0.292 235 I C 0.212 176.402 176.117 0.121 0.000 0.998 235 I CA -0.525 60.833 61.300 0.097 0.000 1.267 235 I CB 1.181 39.250 38.000 0.114 0.000 1.386 235 I HN 0.061 nan 8.210 nan 0.000 0.476 236 E N 5.841 126.119 120.200 0.130 0.000 2.259 236 E HA 0.145 4.496 4.350 0.003 0.000 0.281 236 E C -1.000 175.682 176.600 0.137 0.000 1.037 236 E CA -0.901 55.562 56.400 0.104 0.000 0.854 236 E CB 1.293 31.036 29.700 0.072 0.000 1.051 236 E HN 0.320 nan 8.360 nan 0.000 0.409 237 L N 5.338 126.597 121.223 0.059 0.000 2.342 237 L HA 0.124 4.466 4.340 0.003 0.000 0.285 237 L C 0.133 176.882 176.870 -0.201 0.000 1.095 237 L CA 0.632 55.447 54.840 -0.041 0.000 0.843 237 L CB 0.415 42.464 42.059 -0.017 0.000 1.201 237 L HN 0.592 nan 8.230 nan 0.000 0.445 238 E N 3.876 123.805 120.200 -0.451 0.000 2.463 238 E HA 0.143 4.494 4.350 0.003 0.000 0.193 238 E C -0.154 176.199 176.600 -0.412 0.000 1.041 238 E CA 0.036 56.219 56.400 -0.362 0.000 0.879 238 E CB 0.446 29.978 29.700 -0.280 0.000 0.997 238 E HN 0.557 nan 8.360 nan 0.000 0.478 239 V N -1.647 117.966 119.914 -0.501 0.000 3.141 239 V HA 0.597 4.718 4.120 0.003 0.000 0.312 239 V C -0.800 175.151 176.094 -0.238 0.000 1.157 239 V CA -1.152 60.934 62.300 -0.356 0.000 1.041 239 V CB 2.159 33.734 31.823 -0.412 0.000 1.071 239 V HN 0.140 nan 8.190 nan 0.000 0.441 240 E N 0.426 120.522 120.200 -0.173 0.000 2.456 240 E HA 0.752 5.103 4.350 0.003 0.000 0.276 240 E C 0.363 176.885 176.600 -0.129 0.000 0.981 240 E CA -0.434 55.879 56.400 -0.144 0.000 0.814 240 E CB 1.682 31.312 29.700 -0.116 0.000 1.382 240 E HN 1.978 nan 8.360 nan 0.000 0.459 241 G N 1.704 110.424 108.800 -0.133 0.000 2.574 241 G HA2 -0.406 3.555 3.960 0.003 0.000 0.286 241 G HA3 -0.406 3.555 3.960 0.003 0.000 0.286 241 G C 0.604 175.435 174.900 -0.116 0.000 1.212 241 G CA 0.580 45.609 45.100 -0.117 0.000 0.979 241 G HN 0.594 nan 8.290 nan 0.000 0.557 242 K N 0.832 121.179 120.400 -0.089 0.000 2.211 242 K HA 0.043 4.365 4.320 0.003 0.000 0.203 242 K C 2.560 179.120 176.600 -0.068 0.000 1.050 242 K CA 1.447 57.687 56.287 -0.078 0.000 0.945 242 K CB -0.128 32.319 32.500 -0.089 0.000 0.732 242 K HN 0.400 nan 8.250 nan 0.000 0.451 243 E N 0.631 120.791 120.200 -0.066 0.000 2.268 243 E HA -0.086 4.266 4.350 0.003 0.000 0.195 243 E C 2.084 178.702 176.600 0.029 0.000 0.995 243 E CA 0.657 57.042 56.400 -0.025 0.000 0.836 243 E CB -0.529 29.146 29.700 -0.041 0.000 0.763 243 E HN 0.187 nan 8.360 nan 0.000 0.491 244 V N 1.126 121.026 119.914 -0.023 0.000 2.252 244 V HA -0.312 3.809 4.120 0.003 0.000 0.249 244 V C 2.525 178.712 176.094 0.154 0.000 1.056 244 V CA 2.548 64.860 62.300 0.020 0.000 1.022 244 V CB -1.001 30.751 31.823 -0.118 0.000 0.641 244 V HN 0.466 nan 8.190 nan 0.000 0.445 245 T N 0.371 115.003 114.554 0.129 0.000 2.701 245 T HA -0.076 4.275 4.350 0.003 0.000 0.263 245 T C -0.061 174.726 174.700 0.145 0.000 1.040 245 T CA 2.020 64.210 62.100 0.151 0.000 1.147 245 T CB -1.212 67.724 68.868 0.114 0.000 0.865 245 T HN 0.471 nan 8.240 nan 0.000 0.426 246 P HA -0.018 nan 4.420 nan 0.000 0.218 246 P C 1.276 178.669 177.300 0.155 0.000 1.149 246 P CA 0.721 63.903 63.100 0.137 0.000 0.817 246 P CB -0.201 31.576 31.700 0.128 0.000 0.785 247 F N 0.832 120.811 119.950 0.047 0.000 2.069 247 F HA -0.180 4.349 4.527 0.003 0.000 0.298 247 F C 2.048 177.884 175.800 0.060 0.000 1.113 247 F CA 1.625 59.651 58.000 0.044 0.000 1.214 247 F CB -0.946 38.069 39.000 0.026 0.000 0.978 247 F HN -0.284 nan 8.300 nan 0.000 0.474 248 L N -0.244 121.089 121.223 0.184 0.000 2.093 248 L HA -0.214 4.128 4.340 0.003 0.000 0.208 248 L C 2.468 179.365 176.870 0.046 0.000 1.085 248 L CA 0.920 55.812 54.840 0.087 0.000 0.755 248 L CB -0.730 41.454 42.059 0.208 0.000 0.904 248 L HN 0.248 nan 8.230 nan 0.000 0.435 249 L N -0.132 121.153 121.223 0.103 0.000 2.093 249 L HA -0.217 4.125 4.340 0.003 0.000 0.208 249 L C 2.698 179.607 176.870 0.065 0.000 1.085 249 L CA 1.310 56.242 54.840 0.152 0.000 0.755 249 L CB -0.443 41.730 42.059 0.189 0.000 0.904 249 L HN 0.268 nan 8.230 nan 0.000 0.435 250 K N 0.195 120.590 120.400 -0.008 0.000 2.057 250 K HA -0.168 4.153 4.320 0.003 0.000 0.206 250 K C 2.235 178.759 176.600 -0.126 0.000 1.050 250 K CA 1.040 57.293 56.287 -0.058 0.000 0.935 250 K CB 0.154 32.615 32.500 -0.065 0.000 0.715 250 K HN 0.025 nan 8.250 nan 0.000 0.439 251 K N 0.860 121.113 120.400 -0.244 0.000 2.074 251 K HA -0.155 4.167 4.320 0.003 0.000 0.209 251 K C 2.118 178.648 176.600 -0.117 0.000 1.048 251 K CA 1.283 57.428 56.287 -0.236 0.000 0.926 251 K CB -0.314 31.976 32.500 -0.350 0.000 0.713 251 K HN 0.283 nan 8.250 nan 0.000 0.444 252 L N 0.514 121.696 121.223 -0.068 0.000 2.141 252 L HA -0.137 4.204 4.340 0.003 0.000 0.209 252 L C 2.402 179.220 176.870 -0.087 0.000 1.094 252 L CA 0.500 55.305 54.840 -0.058 0.000 0.763 252 L CB -0.420 41.632 42.059 -0.011 0.000 0.908 252 L HN -0.109 nan 8.230 nan 0.000 0.437 253 V N -0.294 119.584 119.914 -0.059 0.000 2.332 253 V HA -0.228 3.893 4.120 0.003 0.000 0.248 253 V C 1.410 177.467 176.094 -0.060 0.000 1.055 253 V CA 1.306 63.571 62.300 -0.059 0.000 1.038 253 V CB -0.464 31.345 31.823 -0.024 0.000 0.651 253 V HN 0.442 nan 8.190 nan 0.000 0.450 257 N N 1.573 120.240 118.700 -0.055 0.000 2.727 257 N HA -0.177 4.564 4.740 0.003 0.000 0.249 257 N C 1.284 176.770 175.510 -0.039 0.000 1.048 257 N CA 2.052 55.078 53.050 -0.040 0.000 0.714 257 N CB -1.740 36.727 38.487 -0.032 0.000 0.959 257 N HN 1.765 nan 8.380 nan 0.000 0.544 258 G N -0.891 107.879 108.800 -0.050 0.000 2.175 258 G HA2 -0.414 3.547 3.960 0.003 0.000 0.244 258 G HA3 -0.414 3.547 3.960 0.003 0.000 0.244 258 G C 0.860 175.727 174.900 -0.056 0.000 0.982 258 G CA 0.803 45.877 45.100 -0.043 0.000 0.641 258 G HN 0.613 nan 8.290 nan 0.000 0.527 259 R N 0.591 121.044 120.500 -0.078 0.000 2.091 259 R HA -0.122 4.219 4.340 0.003 0.000 0.238 259 R C 2.969 179.182 176.300 -0.146 0.000 1.136 259 R CA 2.765 58.813 56.100 -0.086 0.000 0.959 259 R CB -0.566 29.672 30.300 -0.102 0.000 0.856 259 R HN 0.619 nan 8.270 nan 0.000 0.437 260 T N -0.474 113.919 114.554 -0.269 0.000 2.821 260 T HA -0.138 4.214 4.350 0.003 0.000 0.267 260 T C 1.867 176.479 174.700 -0.146 0.000 1.046 260 T CA 0.992 62.790 62.100 -0.503 0.000 1.139 260 T CB -0.346 68.005 68.868 -0.860 0.000 0.871 260 T HN 0.222 nan 8.240 nan 0.000 0.454 261 L N 1.194 122.374 121.223 -0.071 0.000 2.046 261 L HA 0.051 4.392 4.340 0.003 0.000 0.208 261 L C 2.426 179.274 176.870 -0.037 0.000 1.077 261 L CA 1.753 56.587 54.840 -0.011 0.000 0.747 261 L CB -0.608 41.445 42.059 -0.010 0.000 0.896 261 L HN 0.144 nan 8.230 nan 0.000 0.432 262 K N -0.484 119.890 120.400 -0.043 0.000 2.057 262 K HA -0.063 4.258 4.320 0.003 0.000 0.206 262 K C 2.133 178.633 176.600 -0.167 0.000 1.050 262 K CA 1.226 57.475 56.287 -0.064 0.000 0.935 262 K CB -0.448 32.083 32.500 0.051 0.000 0.715 262 K HN 0.478 nan 8.250 nan 0.000 0.439 263 A N 2.165 124.945 122.820 -0.067 0.000 1.865 263 A HA -0.271 4.051 4.320 0.003 0.000 0.217 263 A C 2.061 179.547 177.584 -0.164 0.000 1.191 263 A CA 1.992 53.990 52.037 -0.066 0.000 0.623 263 A CB -0.768 18.281 19.000 0.080 0.000 0.826 263 A HN 0.264 nan 8.150 nan 0.000 0.444 264 N N 0.128 118.762 118.700 -0.111 0.000 2.104 264 N HA -0.113 4.629 4.740 0.003 0.000 0.190 264 N C 1.619 177.019 175.510 -0.185 0.000 1.024 264 N CA 1.697 54.619 53.050 -0.213 0.000 0.853 264 N CB -0.441 38.016 38.487 -0.051 0.000 1.008 264 N HN 0.521 nan 8.380 nan 0.000 0.424 265 L N 0.040 121.166 121.223 -0.162 0.000 2.109 265 L HA -0.033 4.308 4.340 0.003 0.000 0.207 265 L C 2.476 179.218 176.870 -0.213 0.000 1.086 265 L CA 1.015 55.763 54.840 -0.154 0.000 0.760 265 L CB -0.488 41.498 42.059 -0.121 0.000 0.910 265 L HN 0.111 nan 8.230 nan 0.000 0.437 266 A N 1.060 123.663 122.820 -0.361 0.000 1.877 266 A HA -0.210 4.112 4.320 0.003 0.000 0.216 266 A C 2.193 179.635 177.584 -0.237 0.000 1.186 266 A CA 2.078 53.849 52.037 -0.443 0.000 0.620 266 A CB -0.737 17.684 19.000 -0.964 0.000 0.822 266 A HN 0.436 nan 8.150 nan 0.000 0.443 267 L N -1.748 119.347 121.223 -0.213 0.000 2.109 267 L HA 0.041 4.383 4.340 0.003 0.000 0.207 267 L C 2.160 178.960 176.870 -0.116 0.000 1.086 267 L CA 1.462 56.213 54.840 -0.149 0.000 0.760 267 L CB -1.008 40.942 42.059 -0.181 0.000 0.910 267 L HN 0.233 nan 8.230 nan 0.000 0.437 268 L N -0.077 121.073 121.223 -0.122 0.000 2.042 268 L HA -0.195 4.146 4.340 0.003 0.000 0.210 268 L C 2.906 179.741 176.870 -0.058 0.000 1.076 268 L CA 1.928 56.718 54.840 -0.083 0.000 0.749 268 L CB -0.555 41.447 42.059 -0.095 0.000 0.893 268 L HN 0.521 nan 8.230 nan 0.000 0.432 269 E N -0.266 119.895 120.200 -0.065 0.000 2.072 269 E HA -0.206 4.146 4.350 0.003 0.000 0.190 269 E C 2.035 178.615 176.600 -0.033 0.000 0.982 269 E CA 0.840 57.218 56.400 -0.036 0.000 0.803 269 E CB 0.193 29.866 29.700 -0.045 0.000 0.755 269 E HN 0.352 nan 8.360 nan 0.000 0.453 270 E N 0.732 120.902 120.200 -0.051 0.000 2.106 270 E HA -0.147 4.205 4.350 0.003 0.000 0.192 270 E C 1.798 178.356 176.600 -0.069 0.000 0.984 270 E CA 0.692 57.064 56.400 -0.046 0.000 0.806 270 E CB -0.269 29.408 29.700 -0.039 0.000 0.750 270 E HN 0.279 nan 8.360 nan 0.000 0.458 271 N N 0.459 119.116 118.700 -0.072 0.000 2.142 271 N HA -0.104 4.637 4.740 0.003 0.000 0.186 271 N C 2.015 177.470 175.510 -0.091 0.000 1.023 271 N CA 0.670 53.667 53.050 -0.088 0.000 0.852 271 N CB -0.453 37.993 38.487 -0.069 0.000 0.998 271 N HN -0.016 nan 8.380 nan 0.000 0.424 272 V N 1.660 121.547 119.914 -0.044 0.000 2.332 272 V HA -0.253 3.868 4.120 0.003 0.000 0.248 272 V C 2.122 178.195 176.094 -0.036 0.000 1.055 272 V CA 1.588 63.886 62.300 -0.002 0.000 1.038 272 V CB -0.394 31.474 31.823 0.075 0.000 0.651 272 V HN 0.343 nan 8.190 nan 0.000 0.450 273 K N -0.462 119.918 120.400 -0.032 0.000 2.026 273 K HA -0.200 4.122 4.320 0.003 0.000 0.208 273 K C 2.114 178.616 176.600 -0.163 0.000 1.048 273 K CA 1.621 57.880 56.287 -0.046 0.000 0.929 273 K CB -0.414 32.069 32.500 -0.027 0.000 0.713 273 K HN 0.297 nan 8.250 nan 0.000 0.439 274 L N 1.061 122.156 121.223 -0.213 0.000 2.056 274 L HA -0.057 4.284 4.340 0.003 0.000 0.207 274 L C 2.212 178.875 176.870 -0.345 0.000 1.078 274 L CA 1.679 56.317 54.840 -0.336 0.000 0.749 274 L CB -0.673 41.127 42.059 -0.433 0.000 0.901 274 L HN 0.123 nan 8.230 nan 0.000 0.433 275 A N -0.368 122.268 122.820 -0.306 0.000 1.908 275 A HA -0.120 4.202 4.320 0.003 0.000 0.218 275 A C 2.340 179.618 177.584 -0.509 0.000 1.181 275 A CA 1.689 53.529 52.037 -0.330 0.000 0.627 275 A CB -1.637 17.219 19.000 -0.241 0.000 0.818 275 A HN 0.536 nan 8.150 nan 0.000 0.445 276 G N -0.654 107.676 108.800 -0.784 0.000 2.422 276 G HA2 -0.176 3.785 3.960 0.003 0.000 0.218 276 G HA3 -0.176 3.785 3.960 0.003 0.000 0.218 276 G C 1.380 175.901 174.900 -0.632 0.000 1.146 276 G CA 0.957 45.199 45.100 -1.430 0.000 0.769 276 G HN 0.484 nan 8.290 nan 0.000 0.547 277 E N 0.546 120.528 120.200 -0.363 0.000 2.077 277 E HA -0.068 4.283 4.350 0.003 0.000 0.193 277 E C 2.592 179.088 176.600 -0.173 0.000 0.989 277 E CA 0.516 56.800 56.400 -0.194 0.000 0.800 277 E CB -0.223 29.389 29.700 -0.146 0.000 0.746 277 E HN 0.535 nan 8.360 nan 0.000 0.452 278 I N 1.130 121.569 120.570 -0.218 0.000 2.179 278 I HA -0.248 3.923 4.170 0.003 0.000 0.242 278 I C 2.520 178.544 176.117 -0.156 0.000 1.088 278 I CA 1.128 62.328 61.300 -0.167 0.000 1.357 278 I CB -0.376 37.507 38.000 -0.196 0.000 1.051 278 I HN -0.008 nan 8.210 nan 0.000 0.409 279 A N 0.440 123.128 122.820 -0.220 0.000 1.902 279 A HA -0.150 4.171 4.320 0.003 0.000 0.217 279 A C 2.440 179.974 177.584 -0.083 0.000 1.181 279 A CA 1.790 53.729 52.037 -0.164 0.000 0.623 279 A CB -0.959 17.907 19.000 -0.223 0.000 0.818 279 A HN 0.246 nan 8.150 nan 0.000 0.443 280 V N 0.394 120.256 119.914 -0.086 0.000 2.295 280 V HA -0.229 3.893 4.120 0.003 0.000 0.246 280 V C 2.478 178.568 176.094 -0.008 0.000 1.049 280 V CA 2.154 64.446 62.300 -0.013 0.000 1.024 280 V CB -0.557 31.273 31.823 0.012 0.000 0.648 280 V HN 0.450 nan 8.190 nan 0.000 0.447 281 K N -0.304 120.084 120.400 -0.021 0.000 2.155 281 K HA -0.053 4.269 4.320 0.003 0.000 0.203 281 K C 2.070 178.674 176.600 0.008 0.000 1.052 281 K CA 0.881 57.168 56.287 -0.001 0.000 0.948 281 K CB -0.534 31.967 32.500 0.002 0.000 0.728 281 K HN 0.339 nan 8.250 nan 0.000 0.448 282 L N 2.110 123.332 121.223 -0.002 0.000 2.046 282 L HA -0.143 4.199 4.340 0.003 0.000 0.208 282 L C 2.104 178.992 176.870 0.030 0.000 1.077 282 L CA 1.871 56.723 54.840 0.021 0.000 0.747 282 L CB -0.571 41.488 42.059 -0.000 0.000 0.896 282 L HN -0.085 nan 8.230 nan 0.000 0.432 283 K N -0.204 120.206 120.400 0.018 0.000 2.366 283 K HA -0.157 4.165 4.320 0.003 0.000 0.202 283 K C 0.351 176.966 176.600 0.024 0.000 1.045 283 K CA 0.972 57.273 56.287 0.024 0.000 0.934 283 K CB -0.040 32.474 32.500 0.024 0.000 0.746 283 K HN 0.467 nan 8.250 nan 0.000 0.470 284 R N 0.000 120.514 120.500 0.024 0.000 2.786 284 R HA 0.000 4.342 4.340 0.003 0.000 0.208 284 R CA 0.000 56.114 56.100 0.023 0.000 0.921 284 R CB 0.000 30.312 30.300 0.020 0.000 0.687 284 R HN 0.000 nan 8.270 nan 0.000 0.535